Possibility of ΛΛ pairing and its dependence on background density in a relativistic Hartree-Bogoliubov model

International Nuclear Information System (INIS)

Tanigawa, Tomonori; Matsuzaki, Masayuki; Chiba, Satoshi

2003-01-01

We calculate a ΛΛ pairing gap in binary mixed matter of nucleons and Λ hyperons within the relativistic Hartree-Bogoliubov model. Λ hyperons to be paired up are immersed in background nucleons in a normal state. The gap is calculated with a one-boson-exchange interaction obtained from a relativistic Lagrangian. It is found that at background density ρ N =2.5ρ 0 the ΛΛ pairing gap is very small, and that a denser background makes it rapidly suppressed. This result suggests a mechanism, specific to mixed matter dealt with relativistic models, of its dependence on the nucleon density. An effect of weaker ΛΛ attraction on the gap is also examined in connection with the revised information of the ΛΛ interaction

The Strutinsky method and its foundation from the Hartree-Fock-Bogoliubov approximation at finite temperature

International Nuclear Information System (INIS)

Brack, M.

1981-01-01

Strutinsky's shell-correction method is investigated in the framework of the microscopial Hartree-Fock-Bogoliubov method at finite temperature HFBT. Applying the Strutinsky energy averaging consistently to the normal and abnormal density matrices and to the entropy, we define a self-consistently average HFBT system as the solution of a variational problem. From the latter we derive the generalized Strutinsky energy theorem and the explicit expressions for the shell correction of a statistically excited system of BCS quasiparticles. Using numerical results of HF calculations, we demonstrate the convergence of the Strutinsky expansion and estimate the validity of the partical shell-correction approach. We also discuss the close connections of the Strutinsky energy averaging with semiclassical expansions and their usefulness for solving the average nuclear self-consistency problem. In particular we argue that the Hohenberg-Kohn theorem should hold for the averaged HFBT system and we thus provide a justification of the use of semiclassical density functionals. (orig.)

Linearized Jastrow-style fluctuations on spin-projected Hartree-Fock

International Nuclear Information System (INIS)

Henderson, Thomas M.; Scuseria, Gustavo E.

2013-01-01

The accurate and efficient description of strong electronic correlations remains an important objective in electronic structure theory. Projected Hartree-Fock theory, where symmetries of the Hamiltonian are deliberately broken and projectively restored, all with a mean-field computational scaling, shows considerable promise in this regard. However, the method is neither size extensive nor size consistent; in other words, the correlation energy per particle beyond broken-symmetry mean field vanishes in the thermodynamic limit, and the dissociation limit of a molecule is not the sum of the fragment energies. These two problems are closely related. Recently, Neuscamman [Phys. Rev. Lett. 109, 203001 (2012)] has proposed a method to cure the lack of size consistency in the context of the antisymmetrized geminal power wave function (equivalent to number-projected Hartree-Fock-Bogoliubov) by using a Jastrow-type correlator in Hilbert space. Here, we apply the basic idea in the context of projected Hartree-Fock theory, linearizing the correlator for computational simplicity but extending it to include spin fluctuations. Results are presented for the Hubbard Hamiltonian and for some simple molecular systems

Semiclassical approximation to time-dependent Hartree--Fock theory

International Nuclear Information System (INIS)

Dworzecka, M.; Poggioli, R.

1976-01-01

Working within a time-dependent Hartree-Fock framework, one develops a semiclassical approximation appropriate for large systems. It is demonstrated that the standard semiclassical approach, the Thomas-Fermi approximation, is inconsistent with Hartree-Fock theory when the basic two-body interaction is short-ranged (as in nuclear systems, for example). However, by introducing a simple extension of the Thomas-Fermi approximation, one overcomes this problem. One also discusses the infinite nuclear matter problem and point out that time-dependent Hartree-Fock theory yields collective modes of the zero sound variety instead of ordinary hydrodynamic (first) sound. One thus emphasizes that one should be extremely circumspect when attempting to cast the equations of motion of time-dependent Hartree-Fock theory into a hydrodynamic-like form

Time-dependent--S-matrix Hartree-Fock theory of complex reactions

International Nuclear Information System (INIS)

Griffin, J.J.; Lichtner, P.C.; Dworzecka, M.

1980-01-01

Some limitations of the conventional time-dependent Hartree-Fock method for describing complex reactions are noted, and one particular ubiquitous defect is discussed in detail: the post-breakup spurious cross channel correlations which arise whenever several asymptotic reaction channels must be simultaneously described by a single determinant. A reformulated time-dependent--S-matrix Hartree-Fock theory is proposed, which obviates this difficulty. Axiomatic requirements minimal to assure that the time-dependent--S-matrix Hartree-Fock theory represents an unambiguous and physically interpretable asymptotic reaction theory are utilized to prescribe conditions upon the definition of acceptable asymptotic channels. That definition, in turn, defines the physical range of the time-dependent--S-matrix Hartree-Fock theory to encompass the collisions of mathematically well-defined ''time-dependent Hartree-Fock droplets.'' The physical properties of these objects then circumscribe the content of the Hartree-Fock single determinantal description. If their periodic vibrations occur for continuous ranges of energy then the resulting ''classical'' time-dependent Hartree-Fock droplets are seen to be intrinsically dissipative, and the single determinantal description of their collisions reduces to a ''trajectory'' theory which can describe the masses and relative motions of the fragments but can provide no information about specific asymptotic excited states beyond their constants of motion, or the average properties of the limit, if it exists, of their equilibrization process. If, on the other hand, the periodic vibrations of the time-dependent Hartree-Fock droplets are discrete in energy, then the time-dependent--S-matrix Hartree-Fock theory can describe asymptotically the time-average properties of the whole spectrum of such periodic vibrations

Sixty years of broken symmetries in quantum physics (from the Bogoliubov theory of superfluidity to the Standard Model)

International Nuclear Information System (INIS)

Shirkov, Dmitrii V

2009-01-01

This is a retrospective historical review of the ideas that led to the concept of the spontaneous symmetry breaking (SSB), the issue that has been implemented in quantum field theory in the form of the Higgs mechanism. The key stages covered include: the Bogoliubov microscopic theory of superfluidity (1946); the Bardeen-Cooper-Schrieffer-Bogoliubov microscopic theory of superconductivity (1957); superconductivity as superfluidity of Cooper pairs (Bogoliubov, 1958); the extension of the SSB concept to simple quantum field models (early 1960s); triumph of the Higgs model in electroweak theory (early 1980s). The role and status of the Higgs mechanism in the current Standard Model are discussed. (oral issue of the journal 'uspekhi fizicheskikh nauk')

A study of self-consistent Hartree-Fock plus Bardeen-Cooper-Schrieffer calculations with finite-range interactions

Science.gov (United States)

Anguiano, M.; Lallena, A. M.; Co', G.; De Donno, V.

2014-02-01

In this work we test the validity of a Hartree-Fock plus Bardeen-Cooper-Schrieffer model in which a finite-range interaction is used in the two steps of the calculation by comparing the results obtained to those found in fully self-consistent Hartree-Fock-Bogoliubov calculations using the same interaction. Specifically, we consider the Gogny-type D1S and D1M forces. We study a wide range of spherical nuclei, far from the stability line, in various regions of the nuclear chart, from oxygen to tin isotopes. We calculate various quantities related to the ground state properties of these nuclei, such as binding energies, radii, charge and density distributions, and elastic electron scattering cross sections. The pairing effects are studied by direct comparison with the Hartree-Fock results. Despite its relative simplicity, in most cases, our model provides results very close to those of the Hartree-Fock-Bogoliubov calculations, and it reproduces the empirical evidence of pairing effects rather well in the nuclei investigated.

Bogoliubov transformations and fermion condensates in lattice field theories

International Nuclear Information System (INIS)

Caracciolo, Sergio; Palumbo, Fabrizio; Viola, Giovanni

2009-01-01

We apply generalized Bogoliubov transformations to the transfer matrix of relativistic field theories regularized on a lattice. We derive the conditions these transformations must satisfy to factorize the transfer matrix into two terms which propagate fermions and antifermions separately, and we solve the relative equations under some conditions. We relate these equations to the saddle point approximation of a recent bosonization method and to the Foldy-Wouthuysen transformations which separate positive from negative energy states in the Dirac Hamiltonian

Projected quasiparticle theory for molecular electronic structure

Science.gov (United States)

Scuseria, Gustavo E.; Jiménez-Hoyos, Carlos A.; Henderson, Thomas M.; Samanta, Kousik; Ellis, Jason K.

2011-09-01

We derive and implement symmetry-projected Hartree-Fock-Bogoliubov (HFB) equations and apply them to the molecular electronic structure problem. All symmetries (particle number, spin, spatial, and complex conjugation) are deliberately broken and restored in a self-consistent variation-after-projection approach. We show that the resulting method yields a comprehensive black-box treatment of static correlations with effective one-electron (mean-field) computational cost. The ensuing wave function is of multireference character and permeates the entire Hilbert space of the problem. The energy expression is different from regular HFB theory but remains a functional of an independent quasiparticle density matrix. All reduced density matrices are expressible as an integration of transition density matrices over a gauge grid. We present several proof-of-principle examples demonstrating the compelling power of projected quasiparticle theory for quantum chemistry.

Relation between generalized Bogoliubov and Bogoliubov-de Gennes approaches including Nambu-Goldstone mode

International Nuclear Information System (INIS)

Mine, M.; Okumura, M.; Yamanaka, Y.

2005-01-01

The two approaches of consistent quantum field theory for systems of the trapped Bose-Einstein condensates are known, one is the Bogoliubov-de Gennes approach and the other is the generalized Bogoliubov approach. In this paper, we investigate the relation between the two approaches and show that they are formally equivalent to each other. To do this one must carefully treat the Nambu-Goldstone mode which plays a crucial role in the condensation. It is emphasized that the choice of vacuum is physically relevant

Extended Møller-Plesset perturbation theory for dynamical and static correlations

International Nuclear Information System (INIS)

Tsuchimochi, Takashi; Van Voorhis, Troy

2014-01-01

We present a novel method that appropriately handles both dynamical and static electron correlations in a balanced manner, using a perturbation theory on a spin-extended Hartree-Fock (EHF) wave function reference. While EHF is a suitable candidate for degenerate systems where static correlation is ubiquitous, it is known that most of dynamical correlation is neglected in EHF. In this work, we derive a perturbative correction to a fully spin-projected self-consistent wave function based on second-order Møller-Plesset perturbation theory (MP2). The proposed method efficiently captures the ability of EHF to describe static correlation in degeneracy, combined with MP2's ability to treat dynamical correlation effects. We demonstrate drastic improvements on molecular ground state and excited state potential energy curves and singlet-triplet splitting energies over both EHF and MP2 with similar computational effort to the latter

Excess Charge for Pseudo-relativistic Atoms in Hartree-Fock Theory

DEFF Research Database (Denmark)

Dall'Acqua, Anna; Solovej, Jan Philip

2010-01-01

We prove within the Hartree-Fock theory of pseudo-relativistic atoms that the maximal negative ionization charge and the ionization energy of an atom remain bounded independently of the nuclear charge $Z$ and the fine structure constant $\\alpha$ as long as $Z\\alpha$ is bounded.......We prove within the Hartree-Fock theory of pseudo-relativistic atoms that the maximal negative ionization charge and the ionization energy of an atom remain bounded independently of the nuclear charge $Z$ and the fine structure constant $\\alpha$ as long as $Z\\alpha$ is bounded....

Hartree-Fock theory for the equilibrium shape of light nuclei; Theorie Hartree-Fock de la forme d'equilibre des noyaux legers

Energy Technology Data Exchange (ETDEWEB)

Ripka, G [Commissariat a l' Energie Atomique, 91 - Saclay (France). Centre d' Etudes Nucleaires

1968-09-01

Most of the content of this thesis is published in english in Advances In Nuclear Physics, Vol. 1 (Editors: Baranger and Vogt - Plenum Press). The Hartree- Fock equations are derived. The expansions of the orbits and the possible symmetries of the Hartree-Fock field are discussed. Wavefunctions of even-even N = Z nuclei are given for 12 {<=} A {<=} 40. The role of the monopole, quadrupole and exchange components of the force are discussed. The multiplicity of the solutions and the effect of the spin-orbit interaction are discussed. Exact angular momentum projection is used to generate rotational bands. The validity of the adiabatic rotational model in light nuclei is discussed. Hartree-Fock calculations are extended to include major-shell mixing in order to obtain quadrupole deformations without the use of effective charge. The incompressibility, of nuclei is discussed and the compatibility between the Hartree-Fock solutions, the Mottelson model of quadrupole deformations and the SU3 states of J.P. Elliott and M. Moshinsky is established. (author) [French] La theorie de Hartree-Fock est appliquee au calcul des fonctions d'onde des noyaux legers deformes. Les equations de Hartree-Fock, les symetries permises et le choix du developpement des orbites sont discutes. Les fonctions d'onde des noyaux pair-pairs N = Z (12 {<=} A {<=} 40) sont tabulees. Les contributions des composantes monopolaires et quadrupolaires ainsi que des termes d'echange de la force nucleon-nucleon sont discutees. La methode de projection de moment cinetique est utilisee pour engendrer les bandes de rotation. La validite du modele rotationnel adiabatique est discutee. Les calculs de Hartree-Fock qui tiennent compte du melange de plusieurs couches majeures dans chaque orbite sont appliques au calcul des deformations quadrupolaires sans l'utilisation de charge effective. L'incompressibilite des noyaux et la compatibilite des fonctions d'onde de Hartree- Fock avec les fonctions d'onde SU3 de J

Functionals Hartree-Fock equations in the Schrodinger representation of quantum field theory

International Nuclear Information System (INIS)

Gamboa, J.

1989-08-01

Hartree-Fock equations for a scalar field theory in the Schrodinger representation are derived. It is shown that renormalization of the total energy in the functional Schrodinger equation is enterely contained in the eigenvalues of the Hartree-Fock hamiltonian. (A.C.A.S.) [pt

Hartree-Fock theory for the equilibrium shape of light nuclei; Theorie Hartree-Fock de la forme d'equilibre des noyaux legers

Energy Technology Data Exchange (ETDEWEB)

Ripka, G. [Commissariat a l' Energie Atomique, 91 - Saclay (France). Centre d' Etudes Nucleaires

1968-09-01

Most of the content of this thesis is published in english in Advances In Nuclear Physics, Vol. 1 (Editors: Baranger and Vogt - Plenum Press). The Hartree- Fock equations are derived. The expansions of the orbits and the possible symmetries of the Hartree-Fock field are discussed. Wavefunctions of even-even N = Z nuclei are given for 12 {<=} A {<=} 40. The role of the monopole, quadrupole and exchange components of the force are discussed. The multiplicity of the solutions and the effect of the spin-orbit interaction are discussed. Exact angular momentum projection is used to generate rotational bands. The validity of the adiabatic rotational model in light nuclei is discussed. Hartree-Fock calculations are extended to include major-shell mixing in order to obtain quadrupole deformations without the use of effective charge. The incompressibility, of nuclei is discussed and the compatibility between the Hartree-Fock solutions, the Mottelson model of quadrupole deformations and the SU3 states of J.P. Elliott and M. Moshinsky is established. (author) [French] La theorie de Hartree-Fock est appliquee au calcul des fonctions d'onde des noyaux legers deformes. Les equations de Hartree-Fock, les symetries permises et le choix du developpement des orbites sont discutes. Les fonctions d'onde des noyaux pair-pairs N = Z (12 {<=} A {<=} 40) sont tabulees. Les contributions des composantes monopolaires et quadrupolaires ainsi que des termes d'echange de la force nucleon-nucleon sont discutees. La methode de projection de moment cinetique est utilisee pour engendrer les bandes de rotation. La validite du modele rotationnel adiabatique est discutee. Les calculs de Hartree-Fock qui tiennent compte du melange de plusieurs couches majeures dans chaque orbite sont appliques au calcul des deformations quadrupolaires sans l'utilisation de charge effective. L'incompressibilite des noyaux et la compatibilite des fonctions d'onde de Hartree- Fock avec les

Extension of Hartree-Fock theory including tensor correlation in nuclear matter

Science.gov (United States)

Hu, Jinniu; Toki, Hiroshi; Ogawa, Yoko

2013-10-01

We study the properties of nuclear matter in the extension of Hartree-Fock theory including tensor correlation using a realistic nucleon-nucleon (NN) interaction. The nuclear wave function consists of the Hartree-Fock and two-particle-two-hole (2p-2h) states, following the concept of the tensor-optimized shell model (TOSM) for light nuclei. The short range repulsion and strong tensor force of realistic NN interaction provide high momentum components, which are taken into account in a many-body framework by introducing 2p-2h states. Single particle states are determined by the variational principle of the total energy with respect to 2p-2h amplitudes and Hartree-Fock (HF) single-particle states. The resulting differential equation is almost identical with that of Brueckner-Hartree-Fock (BHF) theory by taking two-body scattering terms only. We calculate the equation of state (EOS) of nuclear matter in this framework with the Bonn potential as a realistic NN interaction. We found similar results to BHF theory with slightly repulsive effects in the total energy. The relativistic effect is discussed for the EOSs of nuclear matter in both non-relativistic and relativistic frameworks. The momentum distribution has large components at high momenta due to 2p-2h excitations. We also obtain the EOSs of pure neutron matter, where the tensor effect is small in the iso-vector channel.

Global solutions of restricted open-shell Hartree-Fock theory from semidefinite programming with applications to strongly correlated quantum systems.

Science.gov (United States)

Veeraraghavan, Srikant; Mazziotti, David A

2014-03-28

We present a density matrix approach for computing global solutions of restricted open-shell Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. While wave function approaches to Hartree-Fock theory yield an upper bound to the Hartree-Fock energy, we derive a semidefinite relaxation of Hartree-Fock theory that yields a rigorous lower bound on the Hartree-Fock energy. We also develop an upper-bound algorithm in which Hartree-Fock theory is cast as a SDP with a nonconvex constraint on the rank of the matrix variable. Equality of the upper- and lower-bound energies guarantees that the computed solution is the globally optimal solution of Hartree-Fock theory. The work extends a previously presented method for closed-shell systems [S. Veeraraghavan and D. A. Mazziotti, Phys. Rev. A 89, 010502-R (2014)]. For strongly correlated systems the SDP approach provides an alternative to the locally optimized Hartree-Fock energies and densities with a certificate of global optimality. Applications are made to the potential energy curves of C2, CN, Cr2, and NO2.

Structure of single-particle nuclear densities from Hartree-Fock theory and model independent analysis

International Nuclear Information System (INIS)

Starodubskij, V.E.; Shaginyan, V.R.

1979-01-01

Friar-Negele method is applied to determine the static densities of neutrons and nuclear matter from the fast proton-nuclei elastic scattering data. This model-independent analysis (MIA) has been carried out for 28 Si, sup(32,34)S, sup(40,42,44,48)Ca, 48 Ti, sup(58,60)Ni, 90 Zr, 208 Pb nuclei. The binding energies, rms radii, densities and scattering cross sections of 1 GeV-proton are calculated in the framework of the Hartree-Fock theory (HF) with Skyrme's interaction. The HF and MIA densities and cross sections have been compared to draw a conclusion on the quality of the HF densities. Calculation of the cross sections has included the spin-orbit interaction with parameters taken from the polarization data

Images of a Bose-Einstein condensates: diagonal dynamical Bogoliubov vacuum

International Nuclear Information System (INIS)

Dziarmaga, J.; Sacha, K.; Karkuszewski, Z.

2005-01-01

Evolution of a Bose-Einstein condensate subject to a time-dependent external perturbation can be described by a time-dependent Bogoliubov theory: a condensate initially in its ground state evolves into a time-dependent excited state which can be formally written as a time-dependent Bogoliubov vacuum annihilated by time-dependent quasiparticle annihilation operators. We prove that any Bogoliubov vacuum can be brought to a diagonal form in a time-dependent orthonormal basis. This diagonal form is taylored for simulations of quantum measurements on excited condensates. As an example we work out a model of atomic interferometer where a trap potential is split in two parts by a potential barrier, and then atoms are released by opening the double-well trap potential. In the Gross-Pitaevskii approximation the released atoms give a high contrast interference pattern with repeatable position of interference fringes. In the two-mode tight-binding approximation the effect of phase diffusion makes the position of fringes fluctuate from experiment to experiment but every single realisation of experiment gives a high quality interference pattern. The time-dependent Bogoliubov theory is a more realistic description of the experiment which goes beyond both approximations. Using the diagonal time-dependent Bogoliubov vacuum we show that in addition to position fluctuations the interference pattern is also loosing its high quality contrast. (author)

Improvement of one-nucleon removal and total reaction cross sections in the Liège intranuclear-cascade model using Hartree-Fock-Bogoliubov calculations

Science.gov (United States)

Rodríguez-Sánchez, Jose Luis; David, Jean-Christophe; Mancusi, Davide; Boudard, Alain; Cugnon, Joseph; Leray, Sylvie

2017-11-01

The prediction of one-nucleon-removal cross sections by the Liège intranuclear-cascade model has been improved using a refined description of the matter and energy densities in the nuclear surface. Hartree-Fock-Bogoliubov calculations with the Skyrme interaction are used to obtain a more realistic description of the radial-density distributions of protons and neutrons, as well as the excitation-energy uncorrelation at the nuclear surface due to quantum effects and short-range correlations. The results are compared with experimental data covering a large range of nuclei, from carbon to uranium, and projectile kinetic energies. We find that the new approach is in good agreement with experimental data of one-nucleon-removal cross sections covering a broad range in nuclei and energies. The new ingredients also improve the description of total reaction cross sections induced by protons at low energies, the production cross sections of heaviest residues close to the projectile, and the triple-differential cross sections for one-proton removal. However, other observables such as quadruple-differential cross sections of coincident protons do not present any sizable sensitivity to the new approach. Finally, the model is also tested for light-ion-induced reactions. It is shown that the new parameters can give a reasonable description of the nucleus-nucleus total reaction cross sections at high energies.

Damping of monopole vibrations in time dependent Hartree-Fock theory

International Nuclear Information System (INIS)

Vautherin, D.; Stringari, S.

1979-01-01

Monopole vibrations in oxygen-16 and calcium-40 have been investigated in time-dependent Hartree-Fock theory. The characteristic damping time obtained is tau approximately 1.5x10 -22 sec. This value is in good agreement with the width of the monopole mode calculated in the random phase approximation

Properties of nuclear and neutron matter in a relativistic Hartree-Fock theory

International Nuclear Information System (INIS)

Horowitz, C.J.; Serot, B.D.

1983-01-01

Relativistic-Hartree-Fock (HF) equations are derived for an infinite system of mesons and baryons in the framework of a renormalizable relativistic quantum field theory. The derivation is based on a diagrammatic approach and Dyson's equation for the baryon propagator. The result is a set of coupled, nonlinear integral equations for the baryon self-energy with a self-consistency condition on the single-particle spectrum. The HF equations are solved for nuclear and neutron matter in the Walecka model, which contains neutral scalar and vector mesons. After renormalizing model parameters to reproduce nuclear matter saturation properties, HF results at low to moderate densities are similar to those in the mean-field (Hartree) approximation. Self-consistent exchange corrections to the Hartree equation of state become negligible at high densities. Rho- and pi-meson exchanges are incorporated using a renormalizable gauge-theory model. A chiral transformation of the lagrangian is used to replace the pseudoscalar πN coupling with a pseudovector coupling, for which one-pion exchange is a reasonable first approximation. This transformation maintains the model's renormalizability so that corrections may be evaluated. Pion exchange has a small effect on the HF results of the Walecka model and brings HF results in closer in closer agreement with the mean-field theory. The diagrammatic techniques used here retain the mesonic degrees of freedom and are simple enough to be extended to more refined self-consistent approximations. (orig.)

Odd-even mass differences from self-consistent mean field theory

International Nuclear Information System (INIS)

Bertsch, G. F.; Bertulani, C. A.; Nazarewicz, W.; Schunck, N.; Stoitsov, M. V.

2009-01-01

We survey odd-even nuclear binding energy staggering using density functional theory with several treatments of the pairing interaction including the BCS, Hartree-Fock-Bogoliubov, and the Hartree-Fock-Bogoliubov with the Lipkin-Nogami approximation. We calculate the second difference of binding energies and compare the results with 443 measured neutron energy differences in isotope chains and 418 measured proton energy differences in isotone chains. The particle-hole part of the energy functional is taken as the SLy4 Skyrme parametrization, and the pairing part of the functional is based on a contact interaction with possible density dependence. An important feature of the data, reproduced by the theory, is the sharp gap quenching at magic numbers. With the strength of the interaction as a free parameter, the theory can reproduce the data to an rms accuracy of about 0.25 MeV. This is slightly better than a single-parameter phenomenological description but slightly poorer than the usual two-parameter phenomenological form c/A α . The following conclusions can be made about the performance of common parametrization of the pairing interaction: (i) there is a weak preference for a surface-peaked neutron-neutron pairing, which might be attributable to many-body effects, (ii) a larger strength is required in the proton pairing channel than in the neutron pairing channel, and (iii) pairing strengths adjusted to the well-known spherical isotope chains are too weak to give a good overall fit to the mass differences

Bogoliubov quasiparticles in quantum universe

International Nuclear Information System (INIS)

Pawlowski, M.; Papoyan, V.; Pervushin, V.; Smirichinski, S.; )

2000-01-01

A powerful apparatus of the Bogoliubov transformations is used to get conserved quantum numbers of a set of free fields in the Friedmann-Robertson-Walker (FRW) metric with the back-reaction of the cosmic evolution. It is shown how the Bogoliubov vacuum of the Heisenberg equations of motion creates particles detected by an observer in the frame of reference at the present-day stage. The equations for coefficient of the Bogoliubov transformations reproduce the equations of states of the FRW classical cosmology in its conformal version [ru

Approximating the Shifted Hartree-Exchange-Correlation Potential in Direct Energy Kohn-Sham Theory.

Science.gov (United States)

Sharpe, Daniel J; Levy, Mel; Tozer, David J

2018-02-13

Levy and Zahariev [Phys. Rev. Lett. 113 113002 (2014)] have proposed a new approach for performing density functional theory calculations, termed direct energy Kohn-Sham (DEKS) theory. In this approach, the electronic energy equals the sum of orbital energies, obtained from Kohn-Sham-like orbital equations involving a shifted Hartree-exchange-correlation potential, which must be approximated. In the present study, density scaling homogeneity considerations are used to facilitate DEKS calculations on a series of atoms and molecules, leading to three nonlocal approximations to the shifted potential. The first two rely on preliminary Kohn-Sham calculations using a standard generalized gradient approximation (GGA) exchange-correlation functional and the results illustrate the benefit of describing the dominant Hartree component of the shift exactly. A uniform electron gas analysis is used to eliminate the need for these preliminary Kohn-Sham calculations, leading to a potential with an unconventional form that yields encouraging results, providing strong motivation for further research in DEKS theory.

Anharmonic oscillator and Bogoliubov transformation

International Nuclear Information System (INIS)

Pattnayak, G.C.; Torasia, S.; Rath, B.

1990-01-01

The anharmonic oscillator occupies a cornerstone in many problems in physics. It was observed that none of the authors have tested Bogoliubov transformation to study anharmonic oscillator. The groundstate energy of the anharmonic oscillator is studied using Bogoliubov transformation and the results presented. (author)

The time dependent Hartree-Fock-theory for collective nuclear motions

International Nuclear Information System (INIS)

Goeke, K.

1976-11-01

The time-dependent Hartree-Fock theory (TDHF) approximately solves the Schroedinger equation by a variational method in the space of the time-dependent Slater determinants. As the TDHF wave function, similar to the exact solution has the property of being determined completely for all times by the nucleon-nucleon interaction and by assuming initial conditions. TDHF is expected to describe collective motion of nuclei with large amplitudes, too. The subject of this paper is to formulate the TDHF theory and its adiabatic limiting case (ATDHF) suited for setting up a collective Schroedinger equation, to investigate the relations with other theories, and to show the applicability for solving practical problems. (orig./WL) [de

Spatial and Spin Symmetry Breaking in Semidefinite-Programming-Based Hartree-Fock Theory.

Science.gov (United States)

Nascimento, Daniel R; DePrince, A Eugene

2018-05-08

The Hartree-Fock problem was recently recast as a semidefinite optimization over the space of rank-constrained two-body reduced-density matrices (RDMs) [ Phys. Rev. A 2014 , 89 , 010502(R) ]. This formulation of the problem transfers the nonconvexity of the Hartree-Fock energy functional to the rank constraint on the two-body RDM. We consider an equivalent optimization over the space of positive semidefinite one-electron RDMs (1-RDMs) that retains the nonconvexity of the Hartree-Fock energy expression. The optimized 1-RDM satisfies ensemble N-representability conditions, and ensemble spin-state conditions may be imposed as well. The spin-state conditions place additional linear and nonlinear constraints on the 1-RDM. We apply this RDM-based approach to several molecular systems and explore its spatial (point group) and spin ( Ŝ 2 and Ŝ 3 ) symmetry breaking properties. When imposing Ŝ 2 and Ŝ 3 symmetry but relaxing point group symmetry, the procedure often locates spatial-symmetry-broken solutions that are difficult to identify using standard algorithms. For example, the RDM-based approach yields a smooth, spatial-symmetry-broken potential energy curve for the well-known Be-H 2 insertion pathway. We also demonstrate numerically that, upon relaxation of Ŝ 2 and Ŝ 3 symmetry constraints, the RDM-based approach is equivalent to real-valued generalized Hartree-Fock theory.

Theories of the nuclear ground state beyond Hartree-Fock

International Nuclear Information System (INIS)

Gogny, D.

1979-01-01

Intensive efforts have been invested toward defining a microscopic approach, simple enough to render feasible systematic calculations of nuclear structure and of the some time sufficiently rich in information as to serve for updating traditional microscopic approaches to the collective excitations. Our starting point is the mean field approximation with density dependent effective forces. To describe the collective excitations we use the two well known extensions based on the H.F. theory namely the random phase approximation and the adiabatic approximation to the time dependent Hartree-Fock theory. The purpose of this paper is to show what sort of calculations can be effectively carried out in the frame of such fully self consistent approaches. (KBE) 891 KBE/KBE 892 ARA

Treatment of the intrinsic Hamiltonian in particle-number nonconserving theories

International Nuclear Information System (INIS)

Hergert, H.; Roth, R.

2009-01-01

We discuss the implications of using an intrinsic Hamiltonian in theories without particle-number conservation, e.g., the Hartree-Fock-Bogoliubov approximation, where the Hamiltonian's particle-number dependence leads to discrepancies if one naively replaces the particle-number operator by its expectation value. We develop a systematic expansion that fixes this problem and leads to an a posteriori justification of the widely-used one- plus two-body form of the intrinsic kinetic energy in nuclear self-consistent field methods. The expansion's convergence properties as well as its practical applications are discussed for several sample nuclei.

Spin contamination analogy, Kramers pairs symmetry and spin density representations at the 2-component unrestricted Hartree-Fock level of theory

KAUST Repository

Bučinský , Luká š; Malček, Michal; Biskupič, Stanislav; Jayatilaka, Dylan; Bü chel, Gabriel E.; Arion, Vladimir B.

2015-01-01

"Kramers pairs symmetry breaking" is evaluated at the 2-component (2c) Kramers unrestricted and/or general complex Hartree-Fock (GCHF) level of theory, and its analogy with "spin contamination" at the 1-component (1c) unrestricted Hartree-Fock (UHF

An adiabatic time-dependent Hartree-Fock theory of collective motion in finite systems

International Nuclear Information System (INIS)

Baranger, M.; Veneroni, M.

1977-11-01

It is shown how to derive the parameters of a phenomenological collective model from a microscopic theory. The microscopic theory is Hartree-Fock, and one starts from the time-dependent Hartree-Fock equation. To this, the adiabatic approximation is added, and the energy in powers of an adiabatic parameter is expanded, which results in a collective kinetic energy quadratic in the velocities, with coefficients depending on the coordinates, as in the phenomenological models. The adiabatic equations of motion are derived in different ways and their analogy with classical mechanics is stressed. The role of the adiabatic hypothesis and its range of validity, are analyzed in detail. It assumes slow motion, but not small amplitude, and is therefore suitable for large-amplitude collective motion. The RPA is obtained as the limiting case where the amplitude is also small. The translational mass is correctly given and the moment of inertia under rotation is that of Thouless and Valatin

Exact-exchange time-dependent density-functional theory for static and dynamic polarizabilities

International Nuclear Information System (INIS)

Hirata, So; Ivanov, Stanislav; Bartlett, Rodney J.; Grabowski, Ireneusz

2005-01-01

Time-dependent density-functional theory (TDDFT) employing the exact-exchange functional has been formulated on the basis of the optimized-effective-potential (OEP) method of Talman and Shadwick for second-order molecular properties and implemented into a Gaussian-basis-set, trial-vector algorithm. The only approximation involved, apart from the lack of correlation effects and the use of Gaussian-type basis functions, was the consistent use of the adiabatic approximation in the exchange kernel and in the linear response function. The static and dynamic polarizabilities and their anisotropy predicted by the TDDFT with exact exchange (TDOEP) agree accurately with the corresponding values from time-dependent Hartree-Fock theory, the exact-exchange counterpart in the wave function theory. The TDOEP is free from the nonphysical asymptotic decay of the exchange potential of most conventional density functionals or from any other manifestations of the incomplete cancellation of the self-interaction energy. The systematic overestimation of the absolute values and dispersion of polarizabilities that plagues most conventional TDDFT cannot be seen in the TDOEP

Hartree and Exchange in Ensemble Density Functional Theory: Avoiding the Nonuniqueness Disaster.

Science.gov (United States)

Gould, Tim; Pittalis, Stefano

2017-12-15

Ensemble density functional theory is a promising method for the efficient and accurate calculation of excitations of quantum systems, at least if useful functionals can be developed to broaden its domain of practical applicability. Here, we introduce a guaranteed single-valued "Hartree-exchange" ensemble density functional, E_{Hx}[n], in terms of the right derivative of the universal ensemble density functional with respect to the coupling constant at vanishing interaction. We show that E_{Hx}[n] is straightforwardly expressible using block eigenvalues of a simple matrix [Eq. (14)]. Specialized expressions for E_{Hx}[n] from the literature, including those involving superpositions of Slater determinants, can now be regarded as originating from the unifying picture presented here. We thus establish a clear and practical description for Hartree and exchange in ensemble systems.

Electronic correlation without double counting via a combination of spin projected Hartree-Fock and density functional theories

Energy Technology Data Exchange (ETDEWEB)

Garza, Alejandro J.; Jiménez-Hoyos, Carlos A. [Department of Chemistry, Rice University, Houston, Texas 77251-1892 (United States); Scuseria, Gustavo E. [Department of Chemistry and Department of Physics and Astronomy, Rice University, Houston, Texas 77251-1892, USA and Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589 (Saudi Arabia)

2014-06-28

Several schemes to avoid the double counting of correlations in methods that merge multireference wavefunctions with density functional theory (DFT) are studied and here adapted to a combination of spin-projected Hartree-Fock (SUHF) and DFT. The advantages and limitations of the new method, denoted SUHF+f{sub c}DFT, are explored through calculations on benchmark sets in which the accounting of correlations is challenging for pure SUHF or DFT. It is shown that SUHF+f{sub c}DFT can greatly improve the description of certain molecular properties (e.g., singlet-triplet energy gaps) which are not improved by simple addition of DFT dynamical correlation to SUHF. However, SUHF+f{sub c}DFT is also shown to have difficulties dissociating certain types of bonds and describing highly charged ions with static correlation. Possible improvements to the current SUHF+f{sub c}DFT scheme are discussed in light of these results.

Variational derivation of a time-dependent Hartree-Fock Hamiltonian

International Nuclear Information System (INIS)

Lichtner, P.C.; Griffin, J.J.; Schultheis, H.; Schultheis, R.; Volkov, A.B.

1979-01-01

The variational derivation of the time-dependent Hartree-Fock equation is reviewed. When norm-violating variations are included, a unique time-dependent Hartree-Fock Hamiltonian, which differs from that customarily used in time-dependent Hartree-Fock analyses, is implied. This variationally ''true'' Hartree-Fock Hamiltonian has the same expectation value as the exact Hamiltonian, equal to the average energy of the system. Since this quantity remains constant under time-dependent Hartree-Fock time evolution, we suggest the label ''constant '' for this form of time-dependent Hartree-Fock theory

Dispersion correction derived from first principles for density functional theory and Hartree-Fock theory.

Science.gov (United States)

Guidez, Emilie B; Gordon, Mark S

2015-03-12

The modeling of dispersion interactions in density functional theory (DFT) is commonly performed using an energy correction that involves empirically fitted parameters for all atom pairs of the system investigated. In this study, the first-principles-derived dispersion energy from the effective fragment potential (EFP) method is implemented for the density functional theory (DFT-D(EFP)) and Hartree-Fock (HF-D(EFP)) energies. Overall, DFT-D(EFP) performs similarly to the semiempirical DFT-D corrections for the test cases investigated in this work. HF-D(EFP) tends to underestimate binding energies and overestimate intermolecular equilibrium distances, relative to coupled cluster theory, most likely due to incomplete accounting for electron correlation. Overall, this first-principles dispersion correction yields results that are in good agreement with coupled-cluster calculations at a low computational cost.

Relativistic hadrodynamics with field-strength dependent coupling of the scalar fields in Hartree and Hartree-Fock approximation

International Nuclear Information System (INIS)

Lindner, J.

1992-09-01

In this thesis in the framework of our model of the field-strength dependent coupling the properties of infinitely extended, homogeneous, static, spin- and isospin-saturated nuclear matter are studied. Thereby we use the Hartree-Mean-Field and the Hartree-Fock approximation, whereby the influence of the antiparticle states in the Fermi sea is neglected. In chapter 2 the Lagrangian density basing to our model is fixed. Starting from the Walecka model we modify in the Lagrangian density the Linear coupling of the scalar field to the scalar density as follows g S φanti ψψ→g S f(φ) anti ψψ. In chapter 3 we fix three different functions f(φ). For these three cases and for the Walecka model with f(φ)=φ nuclear-matter calculations are performed. In chapter 4 for the Hartree-Fock calculations, but also very especially regarding the molecular-dynamics calculations, the properties of the Dirac spinors in the plane-wave representation are intensively studied. (orig.)

Hartree-type approximation applied to a phi4 field theory

International Nuclear Information System (INIS)

Chang, S.-J.

1976-01-01

Recently, there has been considerable interest in studying the relativistic field theories by means of nonperturbative method. These studies are partially motivated by the now fashionable physical picture that the hadrons are created from an 'abnormal vacuum state'. This abnormal vacuum state is the ground state associated with a spontaneously broken symmetry and is usually characterized by the non-vanishing expectation value of one or more scale fields. Presently, nearly all understandings of hadrons in the above description are based on semi-classical calculations. It is important to know how significant are the effects of the quantum corrections. Some results on the quantum fluctuations in a phi 4 field theory based in a self-consistent Hartree-type approximation are described. (Auth.)

Norm overlap between many-body states: Uncorrelated overlap between arbitrary Bogoliubov product states

Science.gov (United States)

Bally, B.; Duguet, T.

2018-02-01

Background: State-of-the-art multi-reference energy density functional calculations require the computation of norm overlaps between different Bogoliubov quasiparticle many-body states. It is only recently that the efficient and unambiguous calculation of such norm kernels has become available under the form of Pfaffians [L. M. Robledo, Phys. Rev. C 79, 021302 (2009), 10.1103/PhysRevC.79.021302]. Recently developed particle-number-restored Bogoliubov coupled-cluster (PNR-BCC) and particle-number-restored Bogoliubov many-body perturbation (PNR-BMBPT) ab initio theories [T. Duguet and A. Signoracci, J. Phys. G 44, 015103 (2017), 10.1088/0954-3899/44/1/015103] make use of generalized norm kernels incorporating explicit many-body correlations. In PNR-BCC and PNR-BMBPT, the Bogoliubov states involved in the norm kernels differ specifically via a global gauge rotation. Purpose: The goal of this work is threefold. We wish (i) to propose and implement an alternative to the Pfaffian method to compute unambiguously the norm overlap between arbitrary Bogoliubov quasiparticle states, (ii) to extend the first point to explicitly correlated norm kernels, and (iii) to scrutinize the analytical content of the correlated norm kernels employed in PNR-BMBPT. Point (i) constitutes the purpose of the present paper while points (ii) and (iii) are addressed in a forthcoming paper. Methods: We generalize the method used in another work [T. Duguet and A. Signoracci, J. Phys. G 44, 015103 (2017), 10.1088/0954-3899/44/1/015103] in such a way that it is applicable to kernels involving arbitrary pairs of Bogoliubov states. The formalism is presently explicated in detail in the case of the uncorrelated overlap between arbitrary Bogoliubov states. The power of the method is numerically illustrated and benchmarked against known results on the basis of toy models of increasing complexity. Results: The norm overlap between arbitrary Bogoliubov product states is obtained under a closed

Analysis of the Bogoliubov free energy functional

DEFF Research Database (Denmark)

Reuvers, Robin

In this thesis, we analyse a variational reformulation of the Bogoliubov approximation that is used to describe weakly-interacting translationally-invariant Bose gases. For the resulting model, the `Bogoliubov free energy functional', we demonstrate existence of minimizers as well as the presence...

Hartree-Fock states in the thermodynamic limit

International Nuclear Information System (INIS)

Aguilera-Navarro, V.C.; Llano, M. de; Peltier, S.; Plastino, A.

1976-01-01

Two infinite families of two-parameter generalized Overhauser orbitals are introduced and shown to explicitly satisfy, for occupied states, the self-consistent Hartree-Fock equations in the thermodynamic limit. For an attractive delta interaction, they give lower Hartree-Fock energy than the usual plane-wave solutions, even for relatively weak coupling and/or low density. The limiting members (possessing an infinite number of harmonics) of both families appear to tend to a 'classical static lattice' state. The related density profiles and energy expressions are calculated as functions of the two new parameters. A direct-variation with respect to these parameters was done numerically and results are presented graphically. (Author) [pt

Basic and heavy ion scattering in time dependent Hartree-Fock Theory

International Nuclear Information System (INIS)

Weiss, M.S.

1984-01-01

Time Dependent Hartree-Fock theory, TDHF, is the most sophisticated, microscopic approach to nuclear dynamics yet practiced. Although it is far from a description of nature it does allow us to examine multiply interactive many-body systems semi quantum mechanically and to visualize otherwise covert processes. Some of the properties of the TDHF equations are stated leaving the interested reader to one of several excellent review articles for the derivations. Some of the applications to the collision of heavy ions are briefly described

Towards a formal definition of static and dynamic electronic correlations.

Science.gov (United States)

Benavides-Riveros, Carlos L; Lathiotakis, Nektarios N; Marques, Miguel A L

2017-05-24

Some of the most spectacular failures of density-functional and Hartree-Fock theories are related to an incorrect description of the so-called static electron correlation. Motivated by recent progress in the N-representability problem of the one-body density matrix for pure states, we propose a method to quantify the static contribution to the electronic correlation. By studying several molecular systems we show that our proposal correlates well with our intuition of static and dynamic electron correlation. Our results bring out the paramount importance of the occupancy of the highest occupied natural spin-orbital in such quantification.

Dynamic and static correlation functions in the inhomogeneous Hartree-Fock-state approach with random-phase-approximation fluctuations

International Nuclear Information System (INIS)

Lorenzana, J.; Grynberg, M.D.; Yu, L.; Yonemitsu, K.; Bishop, A.R.

1992-11-01

The ground state energy, and static and dynamic correlation functions are investigated in the inhomogeneous Hartree-Fock (HF) plus random phase approximation (RPA) approach applied to a one-dimensional spinless fermion model showing self-trapped doping states at the mean field level. Results are compared with homogeneous HF and exact diagonalization. RPA fluctuations added to the generally inhomogeneous HF ground state allows the computation of dynamical correlation functions that compare well with exact diagonalization results. The RPA correction to the ground state energy agrees well with the exact results at strong and weak coupling limits. We also compare it with a related quasi-boson approach. The instability towards self-trapped behaviour is signaled by a RPA mode with frequency approaching zero. (author). 21 refs, 10 figs

The Hartree product and the description of local and global quantities in atomic systems: A study within Kohn-Sham theory

International Nuclear Information System (INIS)

Garza, Jorge; Nichols, Jeffrey A.; Dixon, David A.

2000-01-01

The Hartree product is analyzed in the context of Kohn-Sham theory. The differential equations that emerge from this theory are solved with the optimized effective potential using the Krieger, Li, and Iafrate approximation, in order to get a local potential as required by the ordinary Kohn-Sham procedure. Because the diagonal terms of the exact exchange energy are included in Hartree theory, it is self-interaction free and the exchange potential has the proper asymptotic behavior. We have examined the impact of this correct asymptotic behavior on local and global properties using this simple model to approximate the exchange energy. Local quantities, such as the exchange potential and the average local electrostatic potential are used to examine whether the shell structure in an atom is revealed by this theory. Global quantities, such as the highest occupied orbital energy (related to the ionization potential) and the exchange energy are also calculated. These quantities are contrasted with those obtained from calculations with the local density approximation, the generalized gradient approximation, and the self-interaction correction approach proposed by Perdew and Zunger. We conclude that the main characteristics in an atomic system are preserved with the Hartree theory. In particular, the behavior of the exchange potential obtained in this theory is similar to those obtained within other Kohn-Sham approximations. (c) 2000 American Institute of Physics

Zitterbewegung in Bogoliubov's System

International Nuclear Information System (INIS)

Li Yan; Su Hong-Yi; Chen Jing-Ling; Zhang Fu-Lin; Wu Chun-Feng; Leong-Chuan Kwek

2015-01-01

We show that Bogoliubov's quasiparticle in superfluid 3 He-B undergoes the Zitterbewegung, as a free relativistic Dirac's electron does. The expectation value of position, as well as spin, of the quasiparticle is obtained and compared with that of the Dirac's electron. In particular, the Zitterbewegung of Bogoliubov's quasiparticle has a frequency approximately 10 5 lower than that of an electron, rendering a more promising experimental observation. (general)

Microscopic optical model potential based on Brueckner-Hartree-Fock theory

International Nuclear Information System (INIS)

Li Lulu; Zhao Enguang; Zhou Shangui; Li Zenghua; Zuo Wei; Bonaccorso, Angela; Lonbardo, Umberto

2010-01-01

The optical model is one of the most important models in the study of nuclear reactions. In the optical model, the elastic channel is considered to be dominant and the contributions of all other absorption channels are described by introducing an imaginary potential, Koning and Delaroche obtained empirically the so-called KDR optical potentials based on a best-fitting of massive experimental data on nucleon-nucleus scattering reactions. The volume part is found to be dominant in the real component of the OMP at low energies. Using the Bruckner-Hartree-Fock theory with Bonn B potential plus self consistent three body force, the nucleon-nucleus optical potential is studied in this thesis. In the Bruckner theory, the on-shell self energy, is corresponding to the depth of the volume part of the optical model potential (OMP) for nucleon-nucleus scattering. Using Bruckner-Hartree-Fock theory, the nucleon on-shell self energy is calculated based on Hughenoltz-Van Hove (HVH) theorem. The microscopic optical potentials thus obtained agree well with the volume part of the KDR potentials. Furthermore, the isospin splitting in the volume part of the OMP is also reproduced satisfactorily. The isospin effect in the volume part of the OMP is directly related to the isospin splitting of the effective mass of the nucleon. According to our results, the isospin splitting of neutron to proton effective mass is such that the neutron effective mass increases with isospin, whereas the proton effective mass decreases. The isovector potential U n (E) - U p (E) vanishes at energy E ≈ 200 MeV and then changes sign indicating a possible inversion in the effective mass isospin spitting. We also calculated from the Bruckner theory the imaginary part of the OMP, and the microscopic calculations predict that the isospin splitting exists also in the imaginary OMP whereas the empirical KDR potentials do not show this feature. The shape of the real component of the nucleon-nucleus OMP is

On the problem of representability and the Bogolyubov-Hartree-Fock theory

Energy Technology Data Exchange (ETDEWEB)

Knoerr, Hans Konrad

2013-11-22

The general topic of this thesis is an approximation of the ground state energy for many-particle quantum systems. In particular the Bogolyubov-Hartree-Fock theory and the representability of one- and two-particle density matrices are studied. After an introductory chapter we specify some basic notation of many-body quantum mechanics in Chapter 2. In Chapter 3 we consider boson, as well as fermion systems. We first tackle the question of representability for bosons, i.e., the question which conditions a one- and a two-particle operator must satisfy to ensure that they are the one- and the two-particle density matrix of a state. For a particle number-conserving system, the representability conditions up to second order for bosons are well-known and called admissibility, P-, and G-conditions. Since, however, most physical systems consisting of bosons are not particle number-conserving, we give an alternative for such systems: Generalizing the two-particle density matrix, we observe that the representability conditions up to second order hold if and only if this generalized two-particle density matrix is positive semi-definite and the one- and the two-particle density matrices fulfill trace class and symmetry conditions. Moreover, we study the Bogolyubov-Hartree-Fock energy of boson and fermion systems. We generalize Lieb's variational principle which in its original formulation holds for purely repulsive particle interactions for fermions only. Our second main result is the following: for bosons, as well as for fermions the infimum of the energy for a variation over pure quasifree states coincides with the one for a variation over all quasifree states under the assumption that the Hamiltonian is bounded below. In the last section of Chapter 3 we specify the relation between centered quasifree states and their corresponding generalized one-particle density matrix, which finds an application in the variational process in the Bogolyubov-Hartree-Fock theory. It is

On the problem of representability and the Bogolyubov-Hartree-Fock theory

International Nuclear Information System (INIS)

Knoerr, Hans Konrad

2013-01-01

The general topic of this thesis is an approximation of the ground state energy for many-particle quantum systems. In particular the Bogolyubov-Hartree-Fock theory and the representability of one- and two-particle density matrices are studied. After an introductory chapter we specify some basic notation of many-body quantum mechanics in Chapter 2. In Chapter 3 we consider boson, as well as fermion systems. We first tackle the question of representability for bosons, i.e., the question which conditions a one- and a two-particle operator must satisfy to ensure that they are the one- and the two-particle density matrix of a state. For a particle number-conserving system, the representability conditions up to second order for bosons are well-known and called admissibility, P-, and G-conditions. Since, however, most physical systems consisting of bosons are not particle number-conserving, we give an alternative for such systems: Generalizing the two-particle density matrix, we observe that the representability conditions up to second order hold if and only if this generalized two-particle density matrix is positive semi-definite and the one- and the two-particle density matrices fulfill trace class and symmetry conditions. Moreover, we study the Bogolyubov-Hartree-Fock energy of boson and fermion systems. We generalize Lieb's variational principle which in its original formulation holds for purely repulsive particle interactions for fermions only. Our second main result is the following: for bosons, as well as for fermions the infimum of the energy for a variation over pure quasifree states coincides with the one for a variation over all quasifree states under the assumption that the Hamiltonian is bounded below. In the last section of Chapter 3 we specify the relation between centered quasifree states and their corresponding generalized one-particle density matrix, which finds an application in the variational process in the Bogolyubov-Hartree-Fock theory. It is

Hartree-Fock (HF) method and density functional theory calculations of Methanol to Gasoline (MTG) reaction

International Nuclear Information System (INIS)

Seddigi, Z.S.

2004-01-01

We found interesting results regarding some thermodynamical parameters (Delta H, Delta G and Delta S of the MTG Reaction and FTIR Spectra of methanol and dimethylether, using the Hartree-Fock method and Density Functional Theory (DFT) calculations at different computational levels. It is the aim of this paper to highlight these results. The GAUSSIAN 98 program was used to carry out the LCAO-MO-SCF calculations at the following levels: RHF/3-21g, RHF/6-31g and DFT/B3LYP/d95**. Calculations at the restricted Hartree-Fock levels (FHR/3-22 g and RHF/6-31g) were performed since they are expensive as other levels (DFT/B3LYP/d95**. In case of the HF method, working with larger basis set (6-31g) has improved the values slightly, which is as expected. We have noticed that performing calculations at higher levels (DFT/B3LY/D95**) than the Hartree-Fock method does not dramatically improve the situation. Indeed RHF is a reasonable approximation for many single gas phase molecular calculations. HF calculations at relatively small basis sets are adequate. The theoretical vibrational spectra of both methanol and dimethylether were compared with experimental results. (author)

Contribution to the projected Hartree-Fock method and microscopic theory of coupling between rotation bands

International Nuclear Information System (INIS)

Brut, F.

1982-01-01

The spectroscopy of odd-A nuclei, in the 1p and 2s-1d shells, is studied in the framework of the projected Hartree-Fock method and by the generator coordinate method. The nuclear effective interactions of Cohen and Kurath, on the one hand, and of Kuo or Preedom-Wildenthal, on the other hand, are used. The binding energies, the nuclear spectra, the static moments and the electromagnetic transitions obtained by these two approaches are compared to the same quantities given by a complete diagonalization in the shell model basis. This study of light nuclei gives some possibilities to put in order the energy levels by coupled rotational bands. In the microscopic approach, thus we find all the elements of the unified model of Bohr and Mottelson. To give evidence of such a relation, the functions of the angle β, in the integrals of the projection method of Peierls and Yoccoz, for a Slater determinant, are developed in the vicinity of the bounds β = O and β = π. The microscopic coefficients are evaluated in the Hartree-Fock approximation, using the particle-hole formalism. Calculations are made for 20 Ne and 21 Ne and the resulting microscopic coefficients are compared with the corresponding terms of the unified model of Bohr and Mottelson [fr

Second-Order Moller-Plesset Perturbation Theory for Molecular Dirac-Hartree-Fock Wave Functions

Science.gov (United States)

Dyall, Kenneth G.; Arnold, James O. (Technical Monitor)

1994-01-01

Moller-Plesset perturbation theory is developed to second order for a selection of Kramers restricted Dirac-Hartree-Fock closed and open-shell reference wave functions. The open-shell wave functions considered are limited to those with no more than two electrons in open shells, but include the case of a two-configuration SCF reference. Denominator shifts are included in the style of Davidson's OPT2 method. An implementation which uses unordered integrals with labels is presented, and results are given for a few test cases.

Multiconfiguration Hartree-Fock calculations for complex atoms

International Nuclear Information System (INIS)

Fischer, C.F.

1984-01-01

The Hartree-Fock method has become a standard in atomic structure theory. Simpler methods are often compared with it when accessing their reliability or worth and the notion of correlation, which intuitively may be thought of as the correction needed to account for the fact that electrons do not move independently in a central field, is defined with respect to the Hartree-Fock method rather than some other independent-particle model. In fact, in an earlier article in this series, Fricke (Progress in Atomic Spectroscopy, Part A, Plenum Press (1978)), states, ''The so-called HF method is the basis of all good atomic calculations.'' In some sense, the Hartree-Fock method is the best method. The author briefly reviews its properties here. 67 references, 2 figures

Axially deformed solution of the Skyrme-Hartree-Fock-Bogoliubov equations using the transformed harmonic oscillator basis (II) HFBTHO v2.00d: A new version of the program

Science.gov (United States)

Stoitsov, M. V.; Schunck, N.; Kortelainen, M.; Michel, N.; Nam, H.; Olsen, E.; Sarich, J.; Wild, S.

2013-06-01

We describe the new version 2.00d of the code HFBTHO that solves the nuclear Skyrme-Hartree-Fock (HF) or Skyrme-Hartree-Fock-Bogoliubov (HFB) problem by using the cylindrical transformed deformed harmonic oscillator basis. In the new version, we have implemented the following features: (i) the modified Broyden method for non-linear problems, (ii) optional breaking of reflection symmetry, (iii) calculation of axial multipole moments, (iv) finite temperature formalism for the HFB method, (v) linear constraint method based on the approximation of the Random Phase Approximation (RPA) matrix for multi-constraint calculations, (vi) blocking of quasi-particles in the Equal Filling Approximation (EFA), (vii) framework for generalized energy density with arbitrary density-dependences, and (viii) shared memory parallelism via OpenMP pragmas. Program summaryProgram title: HFBTHO v2.00d Catalog identifier: ADUI_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADUI_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 167228 No. of bytes in distributed program, including test data, etc.: 2672156 Distribution format: tar.gz Programming language: FORTRAN-95. Computer: Intel Pentium-III, Intel Xeon, AMD-Athlon, AMD-Opteron, Cray XT5, Cray XE6. Operating system: UNIX, LINUX, WindowsXP. RAM: 200 Mwords Word size: 8 bits Classification: 17.22. Does the new version supercede the previous version?: Yes Catalog identifier of previous version: ADUI_v1_0 Journal reference of previous version: Comput. Phys. Comm. 167 (2005) 43 Nature of problem: The solution of self-consistent mean-field equations for weakly-bound paired nuclei requires a correct description of the asymptotic properties of nuclear quasi-particle wave functions. In the present implementation, this is achieved by using the single-particle wave functions

Quantized Bogoliubov transformations

International Nuclear Information System (INIS)

Geyer, H.B.

1984-01-01

The boson mapping of single fermion operators in a situation dominated by the pairing force gives rise to a transformation that can be considered a quantized version of the Bogoliubov transformation. This transformation can also be obtained as an exact special case of operators constructed from an approximate treatment of particle number projection, suggesting a method of obtaining the boson mapping in cases more complicated than that of pairing force domination

Weak interactions in Graphane/BN systems under static electric fields—A periodic ab-initio study.

Science.gov (United States)

Steinkasserer, Lukas Eugen Marsoner; Gaston, Nicola; Paulus, Beate

2015-04-21

Ab-initio calculations via periodic Hartree-Fock (HF) and local second-order Møller-Plesset perturbation theory (LMP2) are used to investigate the adsorption properties of combined Graphane/boron nitride systems and their response to static electric fields. It is shown how the latter can be used to alter both structural as well as electronic properties of these systems.

Adiabatic time-dependent Hartree-Fock theory of collective motion in finite systems

International Nuclear Information System (INIS)

Baranger, M.; Veneroni, M.

1978-01-01

We show how to derive the parameters of a phenomenological collective model from a microscopic theory. The microscopic theory is Hartree-Fock, and we start from the time-dependent Hartree-Fock equation. To this we add the adiabatic approximation, which results in a collective kinetic energy quadratic in the velocities, with coefficients depending on the coordinates, as in the phenomenological models. The crucial step is the decomposition of the single-particle density matrix p in the form exp(i/sub chi/) rho/sub omicron/exp(-i/sub chi/), where rho/sub omicron/ represents a time-even Slater determinant and plays the role of coordinate. Then chi plays the role of momentum, and the adiabatic assumption is that chi is small. The energy is expanded in powers of chi, the zeroth-order being the collective potential energy. The analogy with classical mechanics is stressed and studied. The same adiabatic equations of motion are derived in three different ways (directly, from the Lagrangian, from the Hamiltonian), thus proving the consistency of the theory. The dynamical equation is not necessary for writing the energy or for the subsequent quantization which leads to a Schroedinger equation, but it must be used to check the validity of various approximation schemes, particularly to reduce the problem to a few degrees of freedom. The role of the adiabatic hypothesis, its definition, and range of validity, are analyzed in great detail. It assumes slow motion, but not small amplitude, and is therefore suitable for large-amplitude collective motion. The RPA is obtained as the limiting case where the amplitude is also small. The translational mass is correctly given, and the moment of inertia under rotation is that of Thouless and Valatin. For a quadrupole two-body force, the Baranger-Kumar formalism is recovered. The self-consistency brings additional terms to the Inglis cranking formula. Comparison is also made with generator coordinate methods

Asymptotic description of plasma turbulence: Krylov-Bogoliubov methods and quasi-particles

International Nuclear Information System (INIS)

Sosenko, P.P.; Bertrand, P.; Decyk, V.K.

2001-01-01

The asymptotic theory of charged particle motion in electromagnetic fields is developed for the general case of finite Larmor-radius effects by means of Krylov-Bogoliubov averaging method. The correspondence between the general asymptotic methods, elaborated by M. Krylov and M.Bogoliubov, the quasi-particle description and gyrokinetics is established. Such a comparison is used to shed more light on the physical sense of the reduced Poisson equation, introduced in gyrokinetics, and the particle polarization drift. It is shown that the modification of the Poisson equation in the asymptotic theory is due to the non-conservation of the magnetic moment and gyrophase trembling. it is shown that the second-order modification of the adiabatic invariant can determine the conditions of global plasma stability and introduces new nonlinear terms into the reduced Poisson equation. Such a modification is important for several plasma orderings, e.g. NHD type ordering. The feasibility of numerical simulation schemes in which the polarization drift is included into the quasi-particle equations of motion, and the Poisson equation remains unchanged is analyzed. A consistent asymptotic model is proposed in which the polarization drift is included into the quasi-particle equations of motion and the particle and quasi-particle velocities are equal. It is shown that in such models there are additional modifications of the reduced Poisson equation. The latter becomes even more complicated in contrast to earlier suggestions

Superdeformation in Pb isotopes

International Nuclear Information System (INIS)

Naz, Tabassum; Ahmad, Shakeb

2017-01-01

The Relatvistic Hartree-Bogoliubov (RHB) theory is used to explore the structure of superdeformed (SD) 190,212 Pb isotopes using the non-linear NL3* and density dependent (DD-ME2, DD-PC1) interactions. We have studied the the excitation energy, the potential depth and the deformation of these Pb isotopes

Bogoliubov Angle, Particle-Hole Mixture and Angular Resolved Photoemission Spectroscopy in Superconductors

Energy Technology Data Exchange (ETDEWEB)

Balatsky, A.

2010-05-04

Superconducting excitations - Bogoliubov quasiparticles - are the quantum mechanical mixture of negatively charged electron (-e) and positively charged hole (+e). We propose a new observable for Angular Resolved Photoemission Spectroscopy (ARPES) studies that is the manifestation of the particle-hole entanglement of the superconducting quasiparticles. We call this observable a Bogoliubov angle. This angle measures the relative weight of particle and hole amplitude in the superconducting (Bogoliubov) quasiparticle. We show how this quantity can be measured by comparing the ratio of spectral intensities at positive and negative energies.

Derivative discontinuity with localized Hartree-Fock potential

Energy Technology Data Exchange (ETDEWEB)

Nazarov, V. U. [Research Center for Applied Sciences, Academia Sinica, Taipei 11529, Taiwan (China); Vignale, G. [Department of Physics, University of Missouri-Columbia, Columbia, Missouri 65211 (United States)

2015-08-14

The localized Hartree-Fock potential has proven to be a computationally efficient alternative to the optimized effective potential, preserving the numerical accuracy of the latter and respecting the exact properties of being self-interaction free and having the correct −1/r asymptotics. In this paper we extend the localized Hartree-Fock potential to fractional particle numbers and observe that it yields derivative discontinuities in the energy as required by the exact theory. The discontinuities are numerically close to those of the computationally more demanding Hartree-Fock method. Our potential enjoys a “direct-energy” property, whereby the energy of the system is given by the sum of the single-particle eigenvalues multiplied by the corresponding occupation numbers. The discontinuities c{sub ↑} and c{sub ↓} of the spin-components of the potential at integer particle numbers N{sub ↑} and N{sub ↓} satisfy the condition c{sub ↑}N{sub ↑} + c{sub ↓}N{sub ↓} = 0. Thus, joining the family of effective potentials which support a derivative discontinuity, but being considerably easier to implement, the localized Hartree-Fock potential becomes a powerful tool in the broad area of applications in which the fundamental gap is an issue.

The relation between the Gross-Pitaevskii and Bogoliubov descriptions of a dilute Bose gas

International Nuclear Information System (INIS)

Leggett, A J

2003-01-01

I formulate a 'pseudo-paradox' in the theory of a dilute Bose gas with repulsive interactions: the standard expression for the ground state energy within the Gross-Pitaevskii (GP) approximation is lower than that in the Bogoliubov approximation, and hence, by the standard variational argument, the former should prima facie be a better approximation than the latter to the true ground state - a conclusion which is of course opposite to the established wisdom concerning this problem. It is shown that the pseudo-paradox is (unsurprisingly) resolved by a correct transcription of the two-body scattering theory to the many-body case; however, contrary to what appears to be a widespread belief, the resolution has nothing to do with any spurious ultraviolet divergences which result from the replacement of the true interatomic potential by a delta-function pseudopotential. Rather, it relates to an infrared divergence which has the consequence that (a) the most obvious form of the GP 'approximation' actually does not correspond to any well-defined ansatz for the many-body wavefunction, and (b) that the 'best shot' at such a wavefunction always produces an energy which exceeds, or at best equals, that calculated in the Bogoliubov approximation. In fact, the necessity of the latter may be seen as a consequence of the need to reduce the Fock term in the energy, which is absent in the two-particle problem but dominant in the many-body case; it does this by increasing the density correlations, at distances less than or approximately equal to the correlation length ξ, above the value extrapolated from the two-body case. As a by-product I devise an alternative formulation of the Bogoliubov approximation which does not require the explicit replacement of the true interatomic potential by a delta-function pseudopotential

The relation between the Gross-Pitaevskii and Bogoliubov descriptions of a dilute Bose gas

Energy Technology Data Exchange (ETDEWEB)

Leggett, A J [Department of Physics, University of Illinois at Urbana-Champaign, IL 61801-3080 (United States)

2003-07-01

I formulate a 'pseudo-paradox' in the theory of a dilute Bose gas with repulsive interactions: the standard expression for the ground state energy within the Gross-Pitaevskii (GP) approximation is lower than that in the Bogoliubov approximation, and hence, by the standard variational argument, the former should prima facie be a better approximation than the latter to the true ground state - a conclusion which is of course opposite to the established wisdom concerning this problem. It is shown that the pseudo-paradox is (unsurprisingly) resolved by a correct transcription of the two-body scattering theory to the many-body case; however, contrary to what appears to be a widespread belief, the resolution has nothing to do with any spurious ultraviolet divergences which result from the replacement of the true interatomic potential by a delta-function pseudopotential. Rather, it relates to an infrared divergence which has the consequence that (a) the most obvious form of the GP 'approximation' actually does not correspond to any well-defined ansatz for the many-body wavefunction, and (b) that the 'best shot' at such a wavefunction always produces an energy which exceeds, or at best equals, that calculated in the Bogoliubov approximation. In fact, the necessity of the latter may be seen as a consequence of the need to reduce the Fock term in the energy, which is absent in the two-particle problem but dominant in the many-body case; it does this by increasing the density correlations, at distances less than or approximately equal to the correlation length {xi}, above the value extrapolated from the two-body case. As a by-product I devise an alternative formulation of the Bogoliubov approximation which does not require the explicit replacement of the true interatomic potential by a delta-function pseudopotential.

Density Functional Theory versus the Hartree-Fock Method: Comparative Assessment

International Nuclear Information System (INIS)

Amusia, M.Ya.; Shaginyan, V.R.; Msezane, A.Z.

2003-01-01

We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF method are presented. A way to realize the HF method within the Kohn-Sham (KS) approach of the DFT is discussed. We show that this is impossible without including a specific correlation energy, which is defined by the difference between the sum of the kinetic and exchange energies of a system considered within KS and HF, respectively. It is the nonlocal exchange potential entering the HF equations that generates this correlation energy. We show that the total correlation energy of a finite electron system, which has to include this correlation energy, cannot be obtained from considerations of uniform electron systems. The single-particle excitation spectrum of many-electron systems is related to the eigenvalues of the corresponding KS equations. We demonstrate that this spectrum does not coincide in general with the eigenvalues of KS or HF equations

Density Functional Theory versus the Hartree-Fock Method: Comparative Assessment

Energy Technology Data Exchange (ETDEWEB)

Amusia, M.Ya.; Shaginyan, V.R. [The Hebrew University, Jerusalem (Israel); Msezane, A.Z. [Clark Atlanta Univ., Atlanta, GA (United States). Center for Theoretical Studies of Physical Systems

2003-12-01

We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF method are presented. A way to realize the HF method within the Kohn-Sham (KS) approach of the DFT is discussed. We show that this is impossible without including a specific correlation energy, which is defined by the difference between the sum of the kinetic and exchange energies of a system considered within KS and HF, respectively. It is the nonlocal exchange potential entering the HF equations that generates this correlation energy. We show that the total correlation energy of a finite electron system, which has to include this correlation energy, cannot be obtained from considerations of uniform electron systems. The single-particle excitation spectrum of many-electron systems is related to the eigenvalues of the corresponding KS equations. We demonstrate that this spectrum does not coincide in general with the eigenvalues of KS or HF equations.

Large scale nuclear structure studies

International Nuclear Information System (INIS)

Faessler, A.

1985-01-01

Results of large scale nuclear structure studies are reported. The starting point is the Hartree-Fock-Bogoliubov solution with angular momentum and proton and neutron number projection after variation. This model for number and spin projected two-quasiparticle excitations with realistic forces yields in sd-shell nuclei similar good results as the 'exact' shell-model calculations. Here the authors present results for a pf-shell nucleus 46 Ti and results for the A=130 mass region where they studied 58 different nuclei with the same single-particle energies and the same effective force derived from a meson exchange potential. They carried out a Hartree-Fock-Bogoliubov variation after mean field projection in realistic model spaces. In this way, they determine for each yrast state the optimal mean Hartree-Fock-Bogoliubov field. They apply this method to 130 Ce and 128 Ba using the same effective nucleon-nucleon interaction. (Auth.)

Bogoliubov-de Gennes method and its applications

CERN Document Server

Zhu, Jian-Xin

2016-01-01

The purpose of this book is to provide an elementary yet systematic description of the Bogoliubov-de Gennes (BdG) equations, their unique symmetry properties and their relation to Green’s function theory. Specifically, it introduces readers to the supercell technique for the solutions of the BdG equations, as well as other related techniques for more rapidly solving the equations in practical applications. The BdG equations are derived from a microscopic model Hamiltonian with an effective pairing interaction and fully capture the local electronic structure through self-consistent solutions via exact diagonalization. This approach has been successfully generalized to study many aspects of conventional and unconventional superconductors with inhomogeneities – including defects, disorder or the presence of a magnetic field – and becomes an even more attractive choice when the first-principles information of a typical superconductor is incorporated via the construction of a low-energy tight-binding model. ...

Multiconfiguration hartree-fock theory for pseudorelativistic systems: The time-dependent case

KAUST Repository

Hajaiej, Hichem

2014-03-01

In [Setting and analysis of the multi-configuration time-dependent Hartree-Fock equations, Arch. Ration. Mech. Anal. 198 (2010) 273-330] the third author has studied in collaboration with Bardos, Catto and Mauser the nonrelativistic multiconfiguration time-dependent Hartree-Fock system of equations arising in the modeling of molecular dynamics. In this paper, we extend the previous work to the case of pseudorelativistic atoms. We show the existence and the uniqueness of global-in-time solution to the underlying system under technical assumptions on the energy of the initial data and the charge of the nucleus. Moreover, we prove that the result can be extended to the case of neutron stars when the number of electrons is less than a critical number N cr. © 2014 World Scientific Publishing Company.

Toward a muon-specific electronic structure theory: effective electronic Hartree-Fock equations for muonic molecules.

Science.gov (United States)

Rayka, Milad; Goli, Mohammad; Shahbazian, Shant

2018-02-07

An effective set of Hartree-Fock (HF) equations are derived for electrons of muonic systems, i.e., molecules containing a positively charged muon, conceiving the muon as a quantum oscillator, which are completely equivalent to the usual two-component HF equations used to derive stationary states of the muonic molecules. In these effective equations, a non-Coulombic potential is added to the orthodox coulomb and exchange potential energy terms, which describes the interaction of the muon and the electrons effectively and is optimized during the self-consistent field cycles. While in the two-component HF equations a muon is treated as a quantum particle, in the effective HF equations it is absorbed into the effective potential and practically transformed into an effective potential field experienced by electrons. The explicit form of the effective potential depends on the nature of muon's vibrations and is derivable from the basis set used to expand the muonic spatial orbital. The resulting effective Hartree-Fock equations are implemented computationally and used successfully, as a proof of concept, in a series of muonic molecules containing all atoms from the second and third rows of the Periodic Table. To solve the algebraic version of the equations muon-specific Gaussian basis sets are designed for both muon and surrounding electrons and it is demonstrated that the optimized exponents are quite distinct from those derived for the hydrogen isotopes. The developed effective HF theory is quite general and in principle can be used for any muonic system while it is the starting point for a general effective electronic structure theory that incorporates various types of quantum correlations into the muonic systems beyond the HF equations.

Bogoliubov condensation of gluons and spontaneous gauge symmetry breaking in QCD

International Nuclear Information System (INIS)

Pervushin, V.N.; Roepke, G.; Volkov, M.K.; Blaschke, D.; Pavel, H.P.; Litvin, A.

1995-08-01

The ''squeezed'' representation of commutation relations for gluon fields in QCD is formulated as the mathematical tool for the description of the gluon condensate. We first consider λφ 4 theory and show that the ''squeezed'' Bogoliubov condensate can lead to the spontaneous appearance of a mass. Using the ''squeezed'' representation, we show that in the non-Abelian theory spontaneous gauge symmetry breaking (SGSB) and the appearance of a constituent mass of gluons can be described. We construct a projector onto the oscillator - like variables, for which the ''squeezed'' representation is valid, by using the formal solution of the Gauss equation instead of fixing a gauge. We discuss the effects of the SGSB and present as an application of the approach the calculation of the gluon mass from the difference of the η' and the η - meson masses. (author). 27 refs

Spin contamination analogy, Kramers pairs symmetry and spin density representations at the 2-component unrestricted Hartree-Fock level of theory

KAUST Repository

Bučinský, Lukáš

2015-05-11

"Kramers pairs symmetry breaking" is evaluated at the 2-component (2c) Kramers unrestricted and/or general complex Hartree-Fock (GCHF) level of theory, and its analogy with "spin contamination" at the 1-component (1c) unrestricted Hartree-Fock (UHF) level of theory is emphasized. The GCHF "Kramers pairs symmetry breaking" evaluation is using the square of overlaps between the set of occupied spinorbitals with the projected set of Kramers pairs. In the same fashion, overlaps between α and β orbitals are used in the evaluation of "spin contamination" at the UHF level of theory. In this manner, UHF Š2 expectation value is made formally extended to the GCHF case. The directly evaluated GCHF expectation value of the Š2 operator is considered for completeness. It is found that the 2c GCHF Kramers pairs symmetry breaking has a very similar extent in comparison to the 1c UHF spin contamination. Thus higher excited states contributions to the 1c and 2c unrestricted wave functions of open shell systems have almost the same extent and physical consequences. Moreover, it is formally shown that a single determinant wave function in the restricted open shell Kramers case has the expectation value of K2 operator equal to the negative number of open shell electrons, while the eigenvalue of K2 for the series of simple systems (H, He, He*-triplet, Li and Li*-quartet) are found to be equal to minus the square of the number of open shell electrons. The concept of unpaired electron density is extended to the GCHF regime and compared to UHF and restricted open shell Hartree-Fock spin density. The "collinear" and "noncollinear" analogs of spin density at the GCHF level of theory are considered as well. Spin contamination and/or Kramers pairs symmetry breaking, spin populations and spin densities are considered for H2O+, Cl, HCl+, phenoxyl radical (C6H5O) as well as for Cu, Cu2+, Fe and the [OsCl5(1H-pyrazole)]- anion. The 1c and 2c unpaired electron density representation is found

Superheavy nuclei in the relativistic mean-field theory

International Nuclear Information System (INIS)

Lalazissis, G.A.; Ring, P.; Gambhir, Y.K.

1996-01-01

We have carried out a study of superheavy nuclei in the framework of the relativistic mean-field theory. Relativistic Hartree-Bogoliubov (RHB) calculations have been performed for nuclei with large proton and neutron numbers. A finite-range pairing force of Gogny type has been used in the RHB calculations. The ground-state properties of very heavy nuclei with atomic numbers Z=100-114 and neutron numbers N=154-190 have been obtained. The results show that in addition to N=184 the neutron numbers N=160 and N=166 exhibit an extra stability as compared to their neighbors. For the case of protons the atomic number Z=106 is shown to demonstrate a closed-shell behavior in the region of well deformed nuclei about N=160. The proton number Z=114 also indicates a shell closure. Indications for a doubly magic character at Z=106 and N=160 are observed. Implications of shell closures on a possible synthesis of superheavy nuclei are discussed. (orig.)

Bogoliubov transformation for quantum fields in (S1)d x RD-d topology and applications to the Casimir effect

International Nuclear Information System (INIS)

Khanna, F C; Malbouisson, J M C; Santana, A E

2009-01-01

A Bogoliubov transformation accounting simultaneously for spatial compactifica-tion and thermal effects is introduced. The fields are described in a Γ D d = S 1 1 x ... x S 1 d x R D-d topology, and the Bogoliubov transformation is derived by a generalization of the thermofield dynamics formalism, a real-time finite-temperature quantum field theory. We consider the Casimir effect for Maxwell and Dirac fields and for a non-interacting massless QCD at finite temperature. For the fermion sector in a cubic box, we analyze the temperature at which the Casimir pressure changes its sign from attractive to repulsive. This critical temperature is approximately 200 MeV when the edge of the cube is of the order of the confining lengths (∼ 1 : fm) for quarks in baryons.

Diagonalization of bosonic quadratic Hamiltonians by Bogoliubov transformations

DEFF Research Database (Denmark)

Nam, Phan Thanh; Napiorkowski, Marcin; Solovej, Jan Philip

2016-01-01

We provide general conditions for which bosonic quadratic Hamiltonians on Fock spaces can be diagonalized by Bogoliubov transformations. Our results cover the case when quantum systems have infinite degrees of freedom and the associated one-body kinetic and paring operators are unbounded. Our...

Limits of Nuclear Stability

CERN Document Server

Nerlo-Pomorska, B; Kleban, M

2003-01-01

The modern version of the liquid-drop model (LSD) is compared with the macroscopic part of the binding energy evaluated within the Hartree-Fock- Bogoliubov procedure with the Gogny force and the relativistic mean field theory. The parameters of a liquid-drop like mass formula which approximate on the average the self-consistent results are compared with other models. The limits of nuclear stability predicted by these models are discussed.

Parallel scalability of Hartree-Fock calculations

Science.gov (United States)

Chow, Edmond; Liu, Xing; Smelyanskiy, Mikhail; Hammond, Jeff R.

2015-03-01

Quantum chemistry is increasingly performed using large cluster computers consisting of multiple interconnected nodes. For a fixed molecular problem, the efficiency of a calculation usually decreases as more nodes are used, due to the cost of communication between the nodes. This paper empirically investigates the parallel scalability of Hartree-Fock calculations. The construction of the Fock matrix and the density matrix calculation are analyzed separately. For the former, we use a parallelization of Fock matrix construction based on a static partitioning of work followed by a work stealing phase. For the latter, we use density matrix purification from the linear scaling methods literature, but without using sparsity. When using large numbers of nodes for moderately sized problems, density matrix computations are network-bandwidth bound, making purification methods potentially faster than eigendecomposition methods.

Entanglement in the Bogoliubov vacuum

DEFF Research Database (Denmark)

Poulsen, Uffe Vestergaard; Meyer, T.; Lewenstein, M.

2005-01-01

We analyze the entanglement properties of the Bogoliubov vacuum, which is obtained as a second-order approximation to the ground state of an interacting Bose-Einstein condensate. We work in one- and two-dimensional lattices and study the entanglement between two groups of sites as a function...... of the geometry of the configuration and the strength of the interactions. As our measure of entanglement we use the logarithmic negativity, supplemented by an algorithmic check for bound entanglement where appropiate. The short-range entanglement is found to grow approximately linearly with the group sizes...

Semiclassical expansions of the nuclear relativistic Hartree-Fock theory

International Nuclear Information System (INIS)

Weigel, M.K.; Haddad, S.

1991-01-01

Semiclassical expansions for Green functions, self-energy, phase-space density and density are given and discussed. The many-body problem was treated in the relativistic Hartree-Fock approximation with a Lagrangian with a standard OBE potential structure including the possibility of space-dependent couplings. The expansions are obtained by formulating the many-body problem in the mixed position-momentum (Wigner) representation and application of the (h/2π)-Wigner-Kirkwood expansion scheme. The resulting self-consistency problems for the zeroth and second order are formulated in three versions. (author)

New algorithm for Hartree-Fock variational equation

International Nuclear Information System (INIS)

Iwasawa, K.; Sakata, F.; Hashimoto, Y.; Terasaki, J.

1994-08-01

Aiming at microscopically understanding the shape-coexistence phenomena, a new algorithm for obtaining many self-consistent Hartree-Fock states is developed. In contrast with the conventional numerical method of solving the constrained Hartree-Fock equation which gives the most energetically favorable state under a given constrained condition, it can find many high-lying Hartree-Fock states as well as many continuous constraint Hartree-Fock solutions by dictating their configurations through some reference state. Numerical calculation is performed by using the Skyrme III. (author)

Static solutions with spherical symmetry in f(T) theories

International Nuclear Information System (INIS)

Wang Tower

2011-01-01

The spherically symmetric static solutions are searched for in some f(T) models of gravity theory with a Maxwell term. To do this, we demonstrate that reconstructing the Lagrangian of f(T) theories is sensitive to the choice of frame, and then we introduce a particular frame based on the conformally Cartesian coordinates. In this particular frame, the existence conditions of various solutions are presented. Our results imply that only a limited class of f(T) models can be solved in this frame. For more general models, the search for spherically symmetric static solutions is still an open and challenging problem, hopefully solvable in other frames.

Comparison of self-consistent calculations of the static polarizability of atoms and molecules

International Nuclear Information System (INIS)

Moullet, I.; Martins, J.L.

1990-01-01

The static dipole polarizabilities and other ground-state properties of H, H 2 , He, Na, and Na 2 are calculated using five different self-consistent schemes: Hartree--Fock, local spin density approximation, Hartree--Fock plus local density correlation, self-interaction-corrected local spin density approximation, and Hartree--Fock plus self-interaction-corrected local density correlation. The inclusion of the self-interaction corrected local spin density approximation in the Hartree--Fock method improves dramatically the calculated dissociation energies of molecules but has a small effect on the calculated polarizabilities. Correcting the local spin density calculations for self-interaction effects improves the calculated polarizability in the cases where the local spin density results are mediocre, and has only a small effect in the cases where the local spin density values are in reasonable agreement with experiment

Computational Nuclear Physics and Post Hartree-Fock Methods

Energy Technology Data Exchange (ETDEWEB)

Lietz, Justin [Michigan State University; Sam, Novario [Michigan State University; Hjorth-Jensen, M. [University of Oslo, Norway; Hagen, Gaute [ORNL; Jansen, Gustav R. [ORNL

2017-05-01

We present a computational approach to infinite nuclear matter employing Hartree-Fock theory, many-body perturbation theory and coupled cluster theory. These lectures are closely linked with those of chapters 9, 10 and 11 and serve as input for the correlation functions employed in Monte Carlo calculations in chapter 9, the in-medium similarity renormalization group theory of dense fermionic systems of chapter 10 and the Green's function approach in chapter 11. We provide extensive code examples and benchmark calculations, allowing thereby an eventual reader to start writing her/his own codes. We start with an object-oriented serial code and end with discussions on strategies for porting the code to present and planned high-performance computing facilities.

Basis set convergence on static electric dipole polarizability calculations of alkali-metal clusters

International Nuclear Information System (INIS)

Souza, Fabio A. L. de; Jorge, Francisco E.

2013-01-01

A hierarchical sequence of all-electron segmented contracted basis sets of double, triple and quadruple zeta valence qualities plus polarization functions augmented with diffuse functions for the atoms from H to Ar was constructed. A systematic study of basis sets required to obtain reliable and accurate values of static dipole polarizabilities of lithium and sodium clusters (n = 2, 4, 6 and 8) at their optimized equilibrium geometries is reported. Three methods are examined: Hartree-Fock (HF), second-order Moeller-Plesset perturbation theory (MP2), and density functional theory (DFT). By direct calculations or by fitting the directly calculated values through one extrapolation scheme, estimates of the HF, MP2 and DFT complete basis set limits were obtained. Comparison with experimental and theoretical data reported previously in the literature is done (author)

Basis set convergence on static electric dipole polarizability calculations of alkali-metal clusters

Energy Technology Data Exchange (ETDEWEB)

Souza, Fabio A. L. de; Jorge, Francisco E., E-mail: jorge@cce.ufes.br [Departamento de Fisica, Universidade Federal do Espirito Santo, 29060-900 Vitoria-ES (Brazil)

2013-07-15

A hierarchical sequence of all-electron segmented contracted basis sets of double, triple and quadruple zeta valence qualities plus polarization functions augmented with diffuse functions for the atoms from H to Ar was constructed. A systematic study of basis sets required to obtain reliable and accurate values of static dipole polarizabilities of lithium and sodium clusters (n = 2, 4, 6 and 8) at their optimized equilibrium geometries is reported. Three methods are examined: Hartree-Fock (HF), second-order Moeller-Plesset perturbation theory (MP2), and density functional theory (DFT). By direct calculations or by fitting the directly calculated values through one extrapolation scheme, estimates of the HF, MP2 and DFT complete basis set limits were obtained. Comparison with experimental and theoretical data reported previously in the literature is done (author)

Towards a comprehensive theory for He II: I. A zero-temperature hybrid approach

International Nuclear Information System (INIS)

Ghassib, H.B.; Khudeir, A.M.

1982-09-01

A simple hybrid approach based on a gauge theory as well as a Hartree formalism, is presented for He II at zero temperature. Although this is intended to be merely a first step in an all-embracing theory, it already resolves quite neatly several old inconsistencies and corrects a few errors. As an illustration of its feasibility, a crude but instructive calculation is performed for the static structure factor of the system at low momentum transfers. A number of planned extensions and generalizations are outlined. (author)

Transition mechanism of nuclear phase

International Nuclear Information System (INIS)

Kubo, T.; Sakata, F.; Marumori, T.; Iwasawa, K.; Hashimoto, Y.

1993-01-01

A general theory capable of exploring the microscopic structure of the time-dependent Hartree-Fock (TDHF) manifold is summarized. It is discussed that each stable fixed point in the TDHF-manifold represents a dynamical stable mean-field which is not reached by means of the conventional static Hartree-Fock (HF) or constrained Hartree-Fock (CHF) theories. A feasibility of the theory is shown by applying it to a simple model Hamiltonian. (orig.)

Localization of Bogoliubov quasiparticles in interacting Bose gases with correlated disorder

International Nuclear Information System (INIS)

Lugan, P.; Sanchez-Palencia, L.

2011-01-01

We study the Anderson localization of Bogoliubov quasiparticles (elementary many-body excitations) in a weakly interacting Bose gas of chemical potential μ subjected to a disordered potential V. We introduce a general mapping (valid for weak inhomogeneous potentials in any dimension) of the Bogoliubov-de Gennes equations onto a single-particle Schroedinger-like equation with an effective potential. For disordered potentials, the Schroedinger-like equation accounts for the scattering and localization properties of the Bogoliubov quasiparticles. We derive analytically the localization lengths for correlated disordered potentials in the one-dimensional geometry. Our approach relies on a perturbative expansion in V/μ, which we develop up to third order, and we discuss the impact of the various perturbation orders. Our predictions are shown to be in very good agreement with direct numerical calculations. We identify different localization regimes: For low energy, the effective disordered potential exhibits a strong screening by the quasicondensate density background, and localization is suppressed. For high-energy excitations, the effective disordered potential reduces to the bare disordered potential, and the localization properties of quasiparticles are the same as for free particles. The maximum of localization is found at intermediate energy when the quasicondensate healing length is of the order of the disorder correlation length. Possible extensions of our work to higher dimensions are also discussed.

Pairing correlations. I. Description of odd nuclei in mean-field theories

International Nuclear Information System (INIS)

Duguet, T.; Bonche, P.; Heenen, P.-H.; Meyer, J.

2002-01-01

In order to extract informations on pairing correlations in nuclei from experimental masses, the different contributions to odd-even mass differences are investigated within the Skyrme Hartree-Fock-Bogoliubov (HFB) method. In this part of the paper, the description of odd nuclei within HFB is discussed since it is the key point for the understanding of the above mentioned contributions. To go from an even nucleus to an odd one, the advantage of a two steps process is demonstrated and its physical content is discussed. New results concerning time-reversal symmetry breaking in odd nuclei are also reported

Vibrational spectroscopic investigation of p-, m- and o-nitrobenzonitrile by using Hartree-Fock and density functional theory

Science.gov (United States)

Sert, Y.; Ucun, F.

2013-08-01

In the present work, the theoretical vibrational spectra of p-, m- and o-nitrobenzonitrile molecules have been analyzed. The harmonic vibrational frequencies and geometric parameters (bond lengths and bond angles) of these molecules have been calculated using ab initio Hartree-Fock and density functional theory methods with 6-311++G(d,p) basis set by Gaussian 03 W, for the first time. Assignments of the vibrational frequencies have been performed by potential energy distribution by using VEDA 4 program. The optimized geometric parameters and harmonic vibrational frequencies have been compared with the corresponding experimental data and seen to be in a good agreement with each other. Also, the highest occupied molecular orbital and lowest unoccupied molecular orbital energies have been obtained.

Time Dependent Hartree Fock Equation: Gateway to Nonequilibrium Plasmas

International Nuclear Information System (INIS)

Dufty, James W.

2007-01-01

This is the Final Technical Report for DE-FG02-2ER54677 award 'Time Dependent Hartree Fock Equation - Gateway to Nonequilibrium Plasmas'. Research has focused on the nonequilibrium dynamics of electrons in the presence of ions, both via basic quantum theory and via semi-classical molecular dynamics (MD) simulation. In addition, fundamental notions of dissipative dynamics have been explored for models of grains and dust, and for scalar fields (temperature) in turbulent edge plasmas. The specific topics addressed were Quantum Kinetic Theory for Metallic Clusters, Semi-classical MD Simulation of Plasmas , and Effects of Dissipative Dynamics.

Linear response calculation using the canonical-basis TDHFB with a schematic pairing functional

International Nuclear Information System (INIS)

Ebata, Shuichiro; Nakatsukasa, Takashi; Yabana, Kazuhiro

2011-01-01

A canonical-basis formulation of the time-dependent Hartree-Fock-Bogoliubov (TDHFB) theory is obtained with an approximation that the pair potential is assumed to be diagonal in the time-dependent canonical basis. The canonical-basis formulation significantly reduces the computational cost. We apply the method to linear-response calculations for even-even nuclei. E1 strength distributions for proton-rich Mg isotopes are systematically calculated. The calculation suggests strong Landau damping of giant dipole resonance for drip-line nuclei.

Influence of quadrupole pairing on backbending

International Nuclear Information System (INIS)

Faessler, A.; Wakai, M.

1978-01-01

The backbending phenomenon is attributed to the Coriolis antipairing and the rotational alignment effects. We can consider both effects simultaneously by applying the cranked Hartree-Fock-Bogoliubov theory to the description of the rotational motion of nuclei. In usual treatments of the backbending, however, only the monopole pairing force is considered and pairing forces of other types are neglected. This may be the main reason for starting of the backbending at too small total angular momentum in theoretical results. (orig.) [de

On the relation between the Hartree-Fock and Kohn-Sham approaches

Energy Technology Data Exchange (ETDEWEB)

Amusia, M.Ya. [Racah Institute of Physics, Hebrew University, 91904 Jerusalem (Israel); A.F. Ioffe Physical-Technical Institute, 194021 St. Petersburg (Russian Federation); Msezane, A.Z. [CTSPS, Clark Atlanta University, Atlanta, GA 30314 (United States); Shaginyan, V.R. [CTSPS, Clark Atlanta University, Atlanta, GA 30314 (United States); Petersburg Nuclear Physics Institute, 188300 Gatchina (Russian Federation)]. E-mail: vrshag@thd.pnpi.spb.ru; Sokolovski, D. [Queen' s University of Belfast, Belfast BT7 1NN (United Kingdom)

2004-09-13

We show that the Hartree-Fock (HF) results cannot be reproduced within the framework of Kohn-Sham (KS) theory because the single-particle densities of finite systems obtained within the HF calculations are not v-representable, i.e., do not correspond to any ground state of a N non-interacting electron systems in a local external potential. For this reason, the KS theory, which finds a minimum on a different subset of all densities, can overestimate the ground state energy, as compared to the HF result. The discrepancy between the two approaches provides no grounds to assume that either the KS theory or the density functional theory suffers from internal contradictions.

On the relation between the Hartree-Fock and Kohn-Sham approaches

International Nuclear Information System (INIS)

Amusia, M.Ya.; Msezane, A.Z.; Shaginyan, V.R.; Sokolovski, D.

2004-01-01

We show that the Hartree-Fock (HF) results cannot be reproduced within the framework of Kohn-Sham (KS) theory because the single-particle densities of finite systems obtained within the HF calculations are not v-representable, i.e., do not correspond to any ground state of a N non-interacting electron systems in a local external potential. For this reason, the KS theory, which finds a minimum on a different subset of all densities, can overestimate the ground state energy, as compared to the HF result. The discrepancy between the two approaches provides no grounds to assume that either the KS theory or the density functional theory suffers from internal contradictions

An introduction to the adiabatic time-dependent Hartree-Fock method

International Nuclear Information System (INIS)

Giannoni, M.J.

1984-05-01

The aim of the adiabatic time-dependent Hartree-Fock method is to investigate the microscopic foundations of the phenomenological collective models. We briefly review the general formulation, which consists in deriving a Bohr-like Hamiltonian from a mean field theory, and discuss the limiting case where only a few collective variables participate to the motion. Some applications to soft nuclei and heavy ion collisions are presented

Thermal and quantum fluctuations of confined Bose–Einstein condensate beyond the Bogoliubov approximation

Energy Technology Data Exchange (ETDEWEB)

Nakamura, Y., E-mail: yusuke.n@asagi.waseda.jp [Department of Electronic and Physical Systems, Waseda University, Tokyo 169-8555 (Japan); Nagano Prefectural Kiso Seiho High School, Nagano 397-8571 (Japan); Kawaguchi, T., E-mail: pionelish30@toki.waseda.jp [Department of Electronic and Physical Systems, Waseda University, Tokyo 169-8555 (Japan); Torii, Y., E-mail: torii0139@asagi.waseda.jp [Department of Electronic and Physical Systems, Waseda University, Tokyo 169-8555 (Japan); Yamanaka, Y., E-mail: yamanaka@waseda.jp [Department of Electronic and Physical Systems, Waseda University, Tokyo 169-8555 (Japan)

2017-01-15

The formulation for zero mode of a Bose–Einstein condensate beyond the Bogoliubov approximation at zero temperature [Y. Nakamura et al., Phys. Rev. A 89 (2014) 013613] is extended to finite temperature. Both thermal and quantum fluctuations are considered in a manner consistent with a concept of spontaneous symmetry breakdown for a finite-size system. Therefore, we need a proper treatment of the zero mode operators, which invoke non-trivial enhancements in depletion condensate and thermodynamical quantities such as the specific heat. The enhancements are visible in the weak interaction case. Our approach reproduces the results of a homogeneous system in the Bogoliubov approximation in a large particle number limit.

Ground state hydrogen conformations and vibrational analysis of 1,2-dihdroxyanthraquinone (alizarin) molecule by AB initio Hartree-Fock and density functional theory calculations

International Nuclear Information System (INIS)

Delta, E.; Ucun, F.; Saglam, A.

2010-01-01

The ground state hydrogen conformations of 1,2-dihydroxyanthraquinone (alizarin) molecule have been investigated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods with 6-31G(d,p) basis set. The calculations indicate that the compound in the ground state exist with the doubly bonded O atom linked intra molecularly by the two hydrogen bonds. The vibrational analyses of the ground state conformation of the compound were also made and its optimized geometry parameters were given.

A finite range pairing force for density functional theory in superfluid nuclei

International Nuclear Information System (INIS)

Tian, Y.; Ma, Z.Y.; Ring, P.

2009-01-01

The problem of pairing in the 1 S 0 channel of finite nuclei is revisited. In nuclear matter forces of separable form can be adjusted to the bare nuclear force, to any phenomenological pairing interaction such as the Gogny force or to exact solutions of the gap equation. In finite nuclei, because of translational invariance, such forces are no longer separable. Using well-known techniques of Talmi and Moshinsky we expand the matrix elements in a series of separable terms, which converges quickly preserving translational invariance and finite range. In this way the complicated problem of a cut-off at large momenta or energies inherent in other separable or zero range pairing forces is avoided. Applications in the framework of the relativistic Hartree-Bogoliubov approach show that the pairing properties are depicted on almost the same footing as by the original pairing interaction not only in nuclear matter, but also in finite nuclei. This simple separable force can be easily applied for the investigation of pairing properties in nuclei far from stability as well as for further investigations going beyond mean field theory.

Numerical studies of the g-hartree density functional in the Thomas-Fermi scaling limit

International Nuclear Information System (INIS)

Millack, T.; Weymans, G.

1986-02-01

Methods of finite temperature quantum field theory are used to construct the g-Hartree density functional for atoms. Low and high temperature expansions are discussed in detail. Numerical studies for atomic ground-state configurations are presented in the Thomas-Fermi-Scaling limit. (orig.)

Transport and relaxation properties of superfluid 3He. I. Kinetic equation and Bogoliubov quasiparticle relaxation rate

International Nuclear Information System (INIS)

Einzel, D.; Woelfle, P.

1978-01-01

The kinetic equation for Bogoliubov quasiparticles for both the A and B phases of superfluid 3 He is derived from the general matrix kinetic equation. A condensed expression for the exact spin-symmetric collision integral is given. The quasiparticle relaxation rate is calculated for the BW state using the s--p approximation for the quasiparticle scattering amplitude. By using the results for the quasiparticle relaxation rate, the mean free path of Bogoliubov quasiparticles is calculated for all temperatures

Hartree--Fock density matrix equation

International Nuclear Information System (INIS)

Cohen, L.; Frishberg, C.

1976-01-01

An equation for the Hartree--Fock density matrix is discussed and the possibility of solving this equation directly for the density matrix instead of solving the Hartree--Fock equation for orbitals is considered. Toward that end the density matrix is expanded in a finite basis to obtain the matrix representative equation. The closed shell case is considered. Two numerical schemes are developed and applied to a number of examples. One example is given where the standard orbital method does not converge while the method presented here does

Relativistic Hartree-Fock theory. Part I: density-dependent effective Lagrangians

Energy Technology Data Exchange (ETDEWEB)

LongWen Hui [School of Physics, Peking University, 100871 Beijing (China)]|[CNRS-IN2P3, UMR 8608, F-91406 Orsay Cedex (France)]|[Univ Paris-Sud, F-91405 Orsay (France); Giai, Nguyen Van [CNRS-IN2P3, UMR 8608, F-91406 Orsay Cedex (France)]|[Univ Paris-Sud, F-91405 Orsay (France); Meng, Jie [School of Physics, Peking University, 100871 Beijing (China)]|[Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing (China)]|[Center of Theoretical Nuclear Physics, National Laboratory of Heavy Ion Accelerator, 730000 Lanzhou (China)

2006-10-15

Effective Lagrangians suitable for a relativistic Hartree-Fock description of nuclear systems are presented. They include the 4 effective mesons {sigma}, {omega}, {rho} and {pi} with density-dependent meson-nucleon couplings. The criteria for determining the model parameters are the reproduction of the binding energies in a number of selected nuclei, and the bulk properties of nuclear matter (saturation point, compression modulus, symmetry energy). An excellent description of nuclear binding energies and radii is achieved for a range of nuclei encompassing light and heavy systems. The predictions of the present approach compare favorably with those of existing relativistic mean field models, with the advantage of incorporating the effects of pion-nucleon coupling. (authors)

Generalization of the Bogoliubov-Zubarev Theorem for Dynamic Pressure to the Case of Compressibility

Science.gov (United States)

Rudoi, Yu. G.

2018-01-01

We present the motivation, formulation, and modified proof of the Bogoliubov-Zubarev theorem connecting the pressure of a dynamical object with its energy within the framework of a classical description and obtain a generalization of this theorem to the case of dynamical compressibility. In both cases, we introduce the volume of the object into consideration using a singular addition to the Hamiltonian function of the physical object, which allows using the concept of the Bogoliubov quasiaverage explicitly already on a dynamical level of description. We also discuss the relation to the same result known as the Hellmann-Feynman theorem in the framework of the quantum description of a physical object.

Hartree-Fock description of superdeformed states

International Nuclear Information System (INIS)

Dobaczewski, J.; Meyer, J.

1991-10-01

The discovery of superdeformation has been preceded by theoretical predictions made in Nilsson-Strutinsky calculations and a description of the phenomenon still constitutes an exciting challenge to the theory of nuclear collective motion. In particular, a determination of electromagnetic transition rates requires a knowledge of microscopic collective wave functions, which can be achieved by using the Hartree-Fock (HF) theory and the generator coordinate method (GCM). In this study we present results of our calculations concerning the properties and superdeformed states in the mercury region. Using the GCM, we diagonalize the microscopic two-body hamiltonian within the basis set of constrained HF+BCS wave functions. The GCM provides values for the energy of the ground and excited states including the shape isomer which take into account the effect of correlations in the collective degree of freedom. The GCM will also allow us to discuss the qualitative modifications of the shape isomeric stability as induced by changes in pairing correlations

The Bogoliubov free energy functional II

DEFF Research Database (Denmark)

Napiórkowski, Marcin; Reuvers, Robin; Solovej, Jan Philip

2018-01-01

We analyse the canonical Bogoliubov free energy functional at low temperatures in the dilute limit. We prove existence of a first order phase transition and, in the limit $a_0\\to a$, we determine the critical temperature to be $T_{\\rm{c}}=T_{\\rm{fc}}(1+1.49(\\rho^{1/3}a))$ to leading order. Here, $T......_{\\rm{fc}}$ is the critical temperature of the free Bose gas, $\\rho$ is the density of the gas, $a$ is the scattering length of the pair-interaction potential $V$, and $a_0=(8\\pi)^{-1}\\widehat{V}(0)$ its first order approximation. We also prove asymptotic expansions for the free energy. In particular, we recover the Lee...

Bose-Einstein condensates in atomic gases: simple theoretical results

International Nuclear Information System (INIS)

Castin, Y.

2001-01-01

The author presents the theory of the Bose-Einstein condensation along with a discussion of experimental tests. The author deals successively with the following topics: - the ideal Bose gas in a trap (first in a harmonic trap and then in a more general trap), - a model for the atomic interaction, - interacting Bose gas in the Hartree-Fock approximation, - properties of the condensate wavefunction, - the Gross-Pitaevskii equation, - Bogoliubov approach and thermodynamical stability, - phase coherence properties at the Bose-Einstein condensate, and - symmetry-breaking description of condensates. (A.C.)

NLL resummation for the static potential in N=4 SYM theory

International Nuclear Information System (INIS)

Stahlhofen, Maximilian

2012-09-01

We determine the complete NLL running of the static potential associated with the locally 1/2 BPS Wilson loop in N=4 supersymmetric Yang-Mills theory. We present results for the SU(N c ) singlet as well as for the adjoint configuration and arbitrary N c at weak coupling. In order to derive the respective anomalous dimensions we perform a two-loop calculation in the N=4 supersymmetric version of the effective field theory pNRQCD. In addition we confirm the recently obtained fixed-order result for the singlet static potential generated exclusively by ladder diagrams to the third order in the t'Hooft coupling. We also give an explicit expression for the logarithmic contribution of all non-ladder diagrams at this order.

NLL resummation for the static potential in N=4 SYM theory

Energy Technology Data Exchange (ETDEWEB)

Stahlhofen, Maximilian [Wien Univ. (Austria). Fakultaet fuer Physik

2012-09-15

We determine the complete NLL running of the static potential associated with the locally 1/2 BPS Wilson loop in N=4 supersymmetric Yang-Mills theory. We present results for the SU(N{sub c}) singlet as well as for the adjoint configuration and arbitrary N{sub c} at weak coupling. In order to derive the respective anomalous dimensions we perform a two-loop calculation in the N=4 supersymmetric version of the effective field theory pNRQCD. In addition we confirm the recently obtained fixed-order result for the singlet static potential generated exclusively by ladder diagrams to the third order in the t'Hooft coupling. We also give an explicit expression for the logarithmic contribution of all non-ladder diagrams at this order.

Cosmological simulations using a static scalar-tensor theory

Energy Technology Data Exchange (ETDEWEB)

RodrIguez-Meza, M A [Depto. de Fisica, Instituto Nacional de Investigaciones Nucleares, Col. Escandon, Apdo. Postal 18-1027, 11801 Mexico D.F (Mexico); Gonzalez-Morales, A X [Departamento Ingenierias, Universidad Iberoamericana, Prol. Paseo de la Reforma 880 Lomas de Santa Fe, Mexico D.F. Mexico (Mexico); Gabbasov, R F [Depto. de Fisica, Instituto Nacional de Investigaciones Nucleares, Col. Escandon, Apdo. Postal 18-1027, 11801 Mexico D.F (Mexico); Cervantes-Cota, Jorge L [Depto. de Fisica, Instituto Nacional de Investigaciones Nucleares, Col. Escandon, Apdo. Postal 18-1027, 11801 Mexico D.F (Mexico)

2007-11-15

We present {lambda}CDM N-body cosmological simulations in the framework of of a static general scalar-tensor theory of gravity. Due to the influence of the non-minimally coupled scalar field, the gravitational potential is modified by a Yukawa type term, yielding a new structure formation dynamics. We present some preliminary results and, in particular, we compute the density and velocity profiles of the most massive group.

Noncommutative spectral geometry, Bogoliubov transformations and neutrino oscillations

International Nuclear Information System (INIS)

Gargiulo, Maria Vittoria; Vitiello, Giuseppe; Sakellariadou, Mairi

2015-01-01

In this report we show that neutrino mixing is intrinsically contained in Connes’ noncommutatives pectral geometry construction, thanks to the introduction of the doubling of algebra, which is connected to the Bogoliubov transformation. It is known indeed that these transformations are responsible for the mixing, turning the mass vacuum state into the flavor vacuum state, in such a way that mass and flavor vacuum states are not unitary equivalent. There is thus a red thread that binds the doubling of algebra of Connes’ model to the neutrino mixing. (paper)

Hartree-Fock-Bogolyubov Calculations

International Nuclear Information System (INIS)

Wolter, H.H.

1970-01-01

The author discusses in which way and to what extent pairing correlations affect the nuclear wave function. He finds that for many nuclei in the pf-shell the Hartree-Fock approximation is not valid. (author)

Stability of the Einstein static universe in modified theories of gravity

OpenAIRE

Boehmer, Christian G.; Hollenstein, Lukas; Lobo, Francisco S. N.; Seahra, Sanjeev S.

2010-01-01

We present a brief overview of the stability analysis of the Einstein static universe in various modified theories of gravity, like f(R) gravity, Gauss-Bonnet or f(G) gravity, and Horava-Lifshitz gravity.

Generalized Bogoliubov Polariton Model: An Application to Stock Exchange Market

International Nuclear Information System (INIS)

Anh, Chu Thuy; Anh, Truong Thi Ngoc; Lan, Nguyen Tri; Viet, Nguyen Ai

2016-01-01

A generalized Bogoliubov method for investigation non-simple and complex systems was developed. We take two branch polariton Hamiltonian model in second quantization representation and replace the energies of quasi-particles by two distribution functions of research objects. Application to stock exchange market was taken as an example, where the changing the form of return distribution functions from Boltzmann-like to Gaussian-like was studied. (paper)

Bose-Einstein condensation in atomic alkali gases

Science.gov (United States)

Dodd, Robert J.

1998-05-01

I present a review of the time-independent Gross-Pitaevskii (GP), Bogoliubov, and finite-temperature Hartree-Fock-Bogoliubov (HFB) mean-field theories used to study trapped, Bose-Einstein condensed alkali gases. Numerical solutions of the (zero-temperature) GP equation are presented for attractive (negative scattering length) and repulsive (positive scattering length) interactions. Comparison is made with the Thomas-Fermi and (variational) trial wavefunction appr oximations that are used in the literature to study condensed gases. Numerical calculations of the (zero-temperature) Bogoliubov quasi-particle excitation frequencies are found to be in excellent agreement with the experimental results. The finite-temperature properties of condensed gases are examined using the Popov approximation (of the HFB theory) and a simple two-gas model. Specific, quantitative comparisons are made with experimental results for finite-temperature excitation frequencies. Qualitative comparisons are made between the results of the Popov approximation, two-gas model, and other published models for condensate fraction and thermal density distribution. The time-independent mean-field theories are found to be in excellent agreement with experimental results at relatively low temperatures (high condensate fractions). However, at higher temperatures (and condensate fractions of less than 50%) there are significant discrepancies between experimental data and theoretical calculations. This work was undertaken at the University of Maryland at College Park and was supported in part by the National Science Foundation (PHY-9601261) and the U.S. Office of Naval Research.

The Hartree-Fock approximation applied to nuclear structure problems

International Nuclear Information System (INIS)

Oliveira, D.R. de.

1972-01-01

The Hartree-Fock indepedent-particle state basis is firstly constructed, whose wave functions are expressed as linear combinations of states of a Known basis. The coefficients of these combinations are reals e from themselves the Hartree-Fock density matrix is defined. The symmetries which characterize the system in study are embedded in these coefficients and in the density matrix. The formalism is applied to the Ne 20 , Si 28 and Ar 36 nuclei whose lowest Hartree-Fock energies are obtained admitting that theirs wave functions having axial symmetry. Once known the Hartree-Fock wave function, states are projected from it with well-defined total angular momentum using the Peierls and Yoccoz method. From these wave functions energy levels of the ground band are calculated as well as the electric quadrupole transition probabilities among these levels. (L.C.) [pt

Static forces in d=2+1 SU(N) gauge theories

International Nuclear Information System (INIS)

Meyer, H.B.

2006-07-01

Using a three-level algorithm we perform a high-precision lattice computation of the static force up to 1fm in the 2+1 dimensional SU(5) gauge theory. Discretization errors and the continuum limit are discussed in detail. By comparison with existing SU(2) and SU(3) data it is found that σr 2 0 =1.65-(π)/(24) holds at an accuracy of 1% for all N≥2, where r 0 is the Sommer reference scale. The effective central charge c(r) is obtained and an intermediate distance r s is defined via the property c(r s )=(π)/(24). It separates in a natural way the short-distance regime governed by perturbation theory from the long-distance regime described by an effective string theory. The ratio τ s /τ 0 decreases significantly from SU(2) to SU(3) to SU(5), where r s 0 . We give a preliminary estimate of its value in the large-N limit. The static force in the smallest representation of N-ality 2, which tends to the k=2 string tension as r→∞, is also computed up to 0.7 fm. The deviation from Casimir scaling is positive and grows from 0.1% to 1% in that range. (Orig.)

The Riemann Surface of Static Limit Dispersion Relation and Projective Spaces

CERN Document Server

Majewski, M; Meshcheryakov, D V; Tran Quang Tuyet

2004-01-01

The rigorous Bogoliubov's prove of the dispersion relations (DR) for pion-nucleon scattering is a good foundation for the static models. DR contain the small parameter (ratio of the pion-nucleon masses). The static models arise when this parameter goes to zero. The S-matrix in the static models has a block structure. Each block of the S-matrix has a finite order N\\times N and is a matrix of meromorphic functions of the light particle energy \\omega in the complex plane with cuts (-\\inf,-1], [+1, +\\inf). In the elastic case, it reduces to N functions S_{i}(\\omega) connected by N\\times N the crossing-symmetry matrix A. The unitarity and the crossing symmetry are the base for the system of nonlinear boundary value problems. It defines the analytical continuation of S_{i}(\\omega) from the physical sheet to the unphysical ones and can be treated as a system of nonlinear difference equations. The problem is solvable for any 2\\times 2 crossing-symmetry matrix A that permits one to calculate the Regge trajectories for...

The emission of heavy clusters described in the mean-field HFB theory: the case of 242Cm

International Nuclear Information System (INIS)

Robledo, L.M.; Warda, M.

2008-01-01

The emission of a nucleus of 34 Si by the parent 96 242 Cm is a process in the diffuse borderline between cluster emission and standard mass asymmetric fission. In this paper we analyze in a microscopic framework such process using the standard mean field techniques used to describe cluster emission. They include Hartree-Fock-Bogoliubov constrained calculations with the Gogny D1S interaction and the octupole moment operator as the collective coordinate to describe the process. Collective masses and all kind of zero point energy corrections are considered which allows for a parameter free estimation of the process' half-life. The agreement with experiment is quite satisfactory. (author)

Conformational and vibrational analysis of 5-hydroxy 2-nitrobenzaldehyde by AB initio hartree-fock, density functional theory calculations

International Nuclear Information System (INIS)

Cinakli, S.; Sert, Y.; Boeyuekata, M.; Ucun, F.

2010-01-01

The vibrational spectra of benzaldehyde and its derivatives have been studied earlier. The substitution of a functional group changes the spectra markedly. Recent spectroscopic studies of the benzaldehyde and their derivatives have been motivated because the vibrational spectra are very useful for understanding of specific biological process and in the analysis of relatively complex systems. The optimized molecular structure, vibrational frequencies and corresponding vibrational assignments, the total energy calculations, relative energies, the mean vibrational deviations of the two planar O-cis and O-trans roomers of 5-Hydroxy 2-nitrobenzaldehydes have been calculated using ab initio Hartree Fock (HF) and Density Functional Theory (B3LYP) with 6-311++G(d,p) basis set. All computations have been performed on personal computer using the Gaussian 03 program package. The calculations were adapted to Cs symmetries of all the molecules. The O-trans rotomers with lower energy of all the molecules have been found as preferential rotomers in the ground state.

Symplectic manifolds, coadjoint orbits, and Mean Field Theory

International Nuclear Information System (INIS)

Rosensteel, G.

1986-01-01

Mean field theory is given a geometrical interpretation as a Hamiltonian dynamical system. The Hartree-Fock phase space is the Grassmann manifold, a symplectic submanifold of the projective space of the full many-fermion Hilbert space. The integral curves of the Hartree-Fock vector field are the time-dependent Hartree-Fock solutions, while the critical points of the energy function are the time-independent states. The mean field theory is generalized beyond determinants to coadjoint orbit spaces of the unitary group; the Grassmann variety is the minimal coadjoint orbit

An HFB scheme in natural orbitals

International Nuclear Information System (INIS)

Reinhard, P.G.; Rutz, K.; Maruhn, J.A.

1997-01-01

We present a formulation of the Hartree-Fock-Bogoliubov (HFB) equations which solves the problem directly in the basis of natural orbitals. This provides a very efficient scheme which is particularly suited for large scale calculations on coordinate-space grids. (orig.)

The linear and nonlinear response of infinite periodic systems to static and/or dynamic electric fields. Implementation in CRYSTAL code

Energy Technology Data Exchange (ETDEWEB)

Kirtman, Bernard [Department of Chemistry and Biochemistry, University of California, Santa Barbara, California 93106 (United States); Springborg, Michael [Physical and Theoretical Chemistry, University of Saarland, 66123 Saarbrücken (Germany); Rérat, Michel [Equipe de Chimie Physique, IPREM UMR5254, Université de Pau et des Pays de l' Adour, 64000 Pau (France); Ferrero, Mauro; Lacivita, Valentina; Dovesi, Roberto [Departimeno di Chimica, IFM, Università di Torino and NIS - Nanostructure Interfaces and Surfaces - Centre of Excellence, Via P. Giuria 7, 10125 Torino (Italy); Orlando, Roberto [Departimento di Scienze e Tecnologie Avanzati, Università del Piemonte Orientale, Viale T. Michel 11, 15121 Alessandria (Italy)

2015-01-22

An implementation of the vector potential approach (VPA) for treating the response of infinite periodic systems to static and dynamic electric fields has been initiated within the CRYSTAL code. The VPA method is based on the solution of a time-dependent Hartree-Fock or Kohn-Sham equation for the crystal orbitals wherein the usual scalar potential, that describes interaction with the field, is replaced by the vector potential. This equation may be solved either by perturbation theory or by finite field methods. With some modification all the computational procedures of molecular ab initio quantum chemistry can be adapted for periodic systems. Accessible properties include the linear and nonlinear responses of both the nuclei and the electrons. The programming of static field pure electronic (hyper)polarizabilities has been successfully tested. Dynamic electronic (hyper)polarizabilities, as well as infrared and Raman intensities, are in progress while the addition of finite fields for calculation of vibrational (hyper)polarizabilities, through nuclear relaxation procedures, will begin shortly.

Bogoliubov coefficients for the twist operator in the D1D5 CFT

Directory of Open Access Journals (Sweden)

Zaq Carson

2014-12-01

Full Text Available The D1D5 CFT is a holographic dual of a near-extremal black hole in string theory. The interaction in this theory involves a twist operator which joins together different copies of a free CFT. Given a large number of D1 and D5 branes, the effective length of the circle on which the CFT lives is very large. We develop a technique to study the effect of the twist operator in the limit where the wavelengths of excitations are short compared to this effective length, which we call the ‘continuum limit’. The method uses Bogoliubov coefficients to compute the effect of the twist operator in this limit. For bosonic fields, we use the method to reproduce recent results describing the effect of the twist operator when it links together CFT copies with windings M and N, producing a copy of winding M+N. We also comment on possible generalizations of our results. The methods developed here may help in understanding the twist interaction at higher orders. This in turn should provide insight into the thermalization process in the D1D5 CFT, which gives a holographic description of black hole formation.

Application of the weak-field asymptotic theory to the analysis of tunneling ionization of linear molecules

DEFF Research Database (Denmark)

Madsen, Lars Bojer; Tolstikhin, Oleg I.; Morishita, Toru

2012-01-01

The recently developed weak-field asymptotic theory [ Phys. Rev. A 84 053423 (2011)] is applied to the analysis of tunneling ionization of a molecular ion (H2+), several homonuclear (H2, N2, O2) and heteronuclear (CO, HF) diatomic molecules, and a linear triatomic molecule (CO2) in a static...... electric field. The dependence of the ionization rate on the angle between the molecular axis and the field is determined by a structure factor for the highest occupied molecular orbital. This factor is calculated using a virtually exact discrete variable representation wave function for H2+, very accurate...... Hartree-Fock wave functions for the diatomics, and a Hartree-Fock quantum chemistry wave function for CO2. The structure factors are expanded in terms of standard functions and the associated structure coefficients, allowing the determination of the ionization rate for any orientation of the molecule...

Stability of the Hartree-Fock model with temperature

OpenAIRE

Dolbeault, Jean; Felmer, Patricio; Lewin, Mathieu

2008-01-01

This paper is devoted to the Hartree-Fock model with temperature in the euclidean space. For large classes of free energy functionals, minimizers are obtained as long as the total charge of the system does not exceed a threshold which depends on the temperature. The usual Hartree-Fock model is recovered in the zero temperature limit. An orbital stability result for the Cauchy problem is deduced from the variational approach.

Time-dependent Hartree-Fock dynamics and phase transition in Lipkin-Meshkov-Glick model

International Nuclear Information System (INIS)

Kan, K.; Lichtner, P.C.; Dworzecka, M.; Griffin, J.J.

1980-01-01

The time-dependent Hartree-Fock solutions of the two-level Lipkin-Meshkov-Glick model are studied by transforming the time-dependent Hartree-Fock equations into Hamilton's canonical form and analyzing the qualitative structure of the Hartree-Fock energy surface in the phase space. It is shown that as the interaction strength increases these time-dependent Hartree-Fock solutions undergo a qualitative change associated with the ground state phase transition previously studied in terms of coherent states. For two-body interactions stronger than the critical value, two types of time-dependent Hartree-Fock solutions (the ''librations'' and ''rotations'' in Hamilton's mechanics) exist simultaneously, while for weaker interactions only the rotations persist. It is also shown that the coherent states with the maximum total pseudospin value are determinants, so that time-dependent Hartree-Fock analysis is equivalent to the coherent state method

SU(3) versus deformed Hartree-Fock state

International Nuclear Information System (INIS)

Johnson, Calvin W.; Stetcu, Ionel; Draayer, J.P.

2002-01-01

Deformation is fundamental to understanding nuclear structure. We compare two ways to efficiently realize deformation for many-fermion wave functions, the leading SU(3) irreducible representation and the angular-momentum-projected Hartree-Fock state. In the absence of single-particle spin-orbit splitting the two are nearly identical. With realistic forces, however, the difference between the two is nontrivial, with the angular-momentum-projected Hartree-Fock state better approximating an 'exact' wave function calculated in the fully interacting shell model. The difference is driven almost entirely by the single-particle spin-orbit splitting

Shell model Monte Carlo investigation of rare earth nuclei

International Nuclear Information System (INIS)

White, J. A.; Koonin, S. E.; Dean, D. J.

2000-01-01

We utilize the shell model Monte Carlo method to study the structure of rare earth nuclei. This work demonstrates the first systematic full oscillator shell with intruder calculations in such heavy nuclei. Exact solutions of a pairing plus quadrupole Hamiltonian are compared with the static path approximation in several dysprosium isotopes from A=152 to 162, including the odd mass A=153. Some comparisons are also made with Hartree-Fock-Bogoliubov results from Baranger and Kumar. Basic properties of these nuclei at various temperatures and spin are explored. These include energy, deformation, moments of inertia, pairing channel strengths, band crossing, and evolution of shell model occupation numbers. Exact level densities are also calculated and, in the case of 162 Dy, compared with experimental data. (c) 2000 The American Physical Society

A simple and efficient dispersion correction to the Hartree-Fock theory (2): Incorporation of a geometrical correction for the basis set superposition error.

Science.gov (United States)

Yoshida, Tatsusada; Hayashi, Takahisa; Mashima, Akira; Chuman, Hiroshi

2015-10-01

One of the most challenging problems in computer-aided drug discovery is the accurate prediction of the binding energy between a ligand and a protein. For accurate estimation of net binding energy ΔEbind in the framework of the Hartree-Fock (HF) theory, it is necessary to estimate two additional energy terms; the dispersion interaction energy (Edisp) and the basis set superposition error (BSSE). We previously reported a simple and efficient dispersion correction, Edisp, to the Hartree-Fock theory (HF-Dtq). In the present study, an approximation procedure for estimating BSSE proposed by Kruse and Grimme, a geometrical counterpoise correction (gCP), was incorporated into HF-Dtq (HF-Dtq-gCP). The relative weights of the Edisp (Dtq) and BSSE (gCP) terms were determined to reproduce ΔEbind calculated with CCSD(T)/CBS or /aug-cc-pVTZ (HF-Dtq-gCP (scaled)). The performance of HF-Dtq-gCP (scaled) was compared with that of B3LYP-D3(BJ)-bCP (dispersion corrected B3LYP with the Boys and Bernadi counterpoise correction (bCP)), by taking ΔEbind (CCSD(T)-bCP) of small non-covalent complexes as 'a golden standard'. As a critical test, HF-Dtq-gCP (scaled)/6-31G(d) and B3LYP-D3(BJ)-bCP/6-31G(d) were applied to the complex model for HIV-1 protease and its potent inhibitor, KNI-10033. The present results demonstrate that HF-Dtq-gCP (scaled) is a useful and powerful remedy for accurately and promptly predicting ΔEbind between a ligand and a protein, albeit it is a simple correction procedure. Copyright © 2015 Elsevier Ltd. All rights reserved.

Study on formalism of Griffin-Wheeler-Hartree-Fock equations and a propose for its variational discretization; Estudo sobre o formalismo das equacoes Griffin-Wheeler-Hartree-Fock e uma proposta para sua discretizacao variacional

Energy Technology Data Exchange (ETDEWEB)

Barbosa, Rugles Cesar

2002-07-01

The present thesis is divided into two parts. The first part describes the many kind of the formalisms of the Generator Coordinate Hartree-Fock method (GCHFM) and second part describes the computational aspect applied to the GCHFM formalism in its discreet form. The major aim of this work is the development of an alternative method to non-linear parameters optimization (basis set) and later uses these optimized parameters to adjust the weight function into GCHFM method. The study of the weight function when N {yields} {infinity} (or for large N), where N represents the number of mesh, is important since the GCHFM theory in its continuous form depend on understanding of such behavior. In this thesis, a detailed study is carried out about the methodologies of the self-consistent solution of the GCHFM and some methodology aspects of non-linear parameters optimization. This work shows that the Generator Coordinate Hartree-Fock method is general and it has as particular case the Hartree-Fock Roothaan method. Some possible variations or combinations around of the characteristics of the GCHFM and a comparison with conventional SCF procedure are reported in this thesis. The piecewise weight function method developed in this work shows to be very good for collective parameter optimizations of the Generator Coordinate (GC). The GCHFM calculations are necessary restrict (GCM-RHF), especially when the calculated value energies approach of its numerical values or Hartree-Fock limit. In the optimization methods of state functions for atomic electronic systems is very common the application of the gradient method and its efficacy is not contested. However, the method describes above allow us to obtain results as good as the gradient method. The basis set generated using the piecewise weight function method for Gaussian type function were used in the Restrict Hartree-Fock (RHF) calculations to obtain the total energies for some atomic electronic systems, such as neutron atoms and

Vacuum static compactified wormholes in eight-dimensional Lovelock theory

International Nuclear Information System (INIS)

Canfora, Fabrizio; Giacomini, Alex

2008-01-01

In this paper, new exact solutions in eight-dimensional Lovelock theory will be presented. These solutions are the vacuum static wormhole, the black hole, and generalized Bertotti-Robinson space-times with nontrivial torsion. All of the solutions have a cross product structure of the type M 5 xΣ 3 , where M 5 is a five-dimensional manifold and Σ 3 a compact constant curvature manifold. The wormhole is the first example of a smooth vacuum static Lovelock wormhole which is neither Chern-Simons nor Born-Infeld. It will be also discussed how the presence of torsion affects the 'navigableness' of the wormhole for scalar and spinning particles. It will be shown that the wormhole with torsion may act as 'geometrical filter': A very large torsion may 'increase the traversability' for scalars while acting as a 'polarizator' on spinning particles. This may have interesting phenomenological consequences.

Integrated analysis on static/dynamic aeroelasticity of curved panels based on a modified local piston theory

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Yang, Zhichun; Zhou, Jian; Gu, Yingsong

2014-10-01

A flow field modified local piston theory, which is applied to the integrated analysis on static/dynamic aeroelastic behaviors of curved panels, is proposed in this paper. The local flow field parameters used in the modification are obtained by CFD technique which has the advantage to simulate the steady flow field accurately. This flow field modified local piston theory for aerodynamic loading is applied to the analysis of static aeroelastic deformation and flutter stabilities of curved panels in hypersonic flow. In addition, comparisons are made between results obtained by using the present method and curvature modified method. It shows that when the curvature of the curved panel is relatively small, the static aeroelastic deformations and flutter stability boundaries obtained by these two methods have little difference, while for curved panels with larger curvatures, the static aeroelastic deformation obtained by the present method is larger and the flutter stability boundary is smaller compared with those obtained by the curvature modified method, and the discrepancy increases with the increasing of curvature of panels. Therefore, the existing curvature modified method is non-conservative compared to the proposed flow field modified method based on the consideration of hypersonic flight vehicle safety, and the proposed flow field modified local piston theory for curved panels enlarges the application range of piston theory.

Time-dependent Hartree approximation and time-dependent harmonic oscillator model

International Nuclear Information System (INIS)

Blaizot, J.P.

1982-01-01

We present an analytically soluble model for studying nuclear collective motion within the framework of the time-dependent Hartree (TDH) approximation. The model reduces the TDH equations to the Schroedinger equation of a time-dependent harmonic oscillator. Using canonical transformations and coherent states we derive a few properties of the time-dependent harmonic oscillator which are relevant for applications. We analyse the role of the normal modes in the time evolution of a system governed by TDH equations. We show how these modes couple together due to the anharmonic terms generated by the non-linearity of the theory. (orig.)

Correlations and fluctuations in static and dynamic mean-field approaches

International Nuclear Information System (INIS)

Balian, R.; Veneroni, M.

1991-01-01

Let the state of a many-body system at an initial time be specified, completely or partly; find the expectation values, correlations and fluctuations of single-particle observables at a later time. The characteristic function of these observables is optimized within a general variational scheme. The expansion of the optimal characteristic function provides the same results as the conventional mean-field approaches for the thermodynamic potentials and the expectation values: for fermions the best initial state is then the Hartree-Fock (HF) solution and the evolution is described by the time-dependent Hartree-Fock (TDHF) equation. Two special cases are investigated as preliminary steps. The first case deals with the evaluation of correlations for static problems, where the initial and final times coincide. In the second special case, the exact initial state is assumed to be an independent-particle one. (K.A.) 23 refs.; 1 fig

Correlation corrections to the Hartree-Fock perturbation theory of atomic and molecular properties. Dipole polarizabilities of He, Be and Ne

International Nuclear Information System (INIS)

Sadlej, A.J.

1980-01-01

The problem of the most efficient perturbation calculation of the correlation contributions to atomic and molecular properties is discussed. The method which is based on the coupled Hartree-Fock (CHF) perturbation theory appears to be the most promising one. The CHF-based perturbation theory of correlation effects is applied to the calculation of the second-order correlation contributions to the electric dipole polarizabilities of He, Be and Ne. The numerical approach employed in this paper consists in computing first the electric-field-dependent SCF functions. Then, the field dependent second-order correlation energy is calculated. The electric dipole polarizabilities, accurate through the second-order in correlation, are obtained via the numerical differentiation of the field-dependent energies with respect to the external electric field strength. In order to avoid the use of very large basis sets the so-called electric-field-variant (EFV) orbitals are employed in the present study. The CHF results obtained in this paper are of the same accuracy as the best literature data. In addition of the second-order correlation correction the final values of the electric dipole polarizability differ from the accurate or experimental results by less than a few per cent. (author)

Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory

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Gould, Tim; Kronik, Leeor; Pittalis, Stefano

2018-05-01

By studying the lowest excitations of an exactly solvable one-dimensional soft-Coulomb molecular model, we show that components of Kohn-Sham ensembles can be used to describe charge transfer processes. Furthermore, we compute the approximate excitation energies obtained by using the exact ensemble densities in the recently formulated ensemble Hartree-exchange theory [T. Gould and S. Pittalis, Phys. Rev. Lett. 119, 243001 (2017)]. Remarkably, our results show that triplet excitations are accurately reproduced across a dissociation curve in all cases tested, even in systems where ground state energies are poor due to strong static correlations. Singlet excitations exhibit larger deviations from exact results but are still reproduced semi-quantitatively.

Hartree-Fock-Bogolubov approximation in the models with general four-fermion interaction

International Nuclear Information System (INIS)

Bogolubov, N.N. Jr.; Soldatov, A.V.

1995-12-01

The foundation of this work was established by the lectures of Prof. N.N. Bogolubov (senior) written in the beginning of 1990. We should like to develop some of his ideas connected with Hartree-Fock-Bogolubov method and to show how this approximation works in connection with general equations for Green's functions with source terms for sufficiently general model Hamiltonian of four-fermion interaction type and how, for example, to get some results of superconductivity theory by means of this method. (author). 5 refs

Modified Fourth-Order Kinetic Energy Gradient Expansion with Hartree Potential-Dependent Coefficients.

Science.gov (United States)

Constantin, Lucian A; Fabiano, Eduardo; Della Sala, Fabio

2017-09-12

Using the semiclassical neutral atom theory, we developed a modified fourth-order kinetic energy (KE) gradient expansion (GE4m) that keeps unchanged all the linear-response terms of the uniform electron gas and gives a significant improvement with respect to the known semilocal functionals for both large atoms and jellium surfaces. On the other hand, GE4m is not accurate for light atoms; thus, we modified the GE4m coefficients making them dependent on a novel ingredient, the reduced Hartree potential, recently introduced in the Journal of Chemical Physics 2016, 145, 084110, in the context of exchange functionals. The resulting KE gradient expansion functional, named uGE4m, belongs to the novel class of u-meta-generalized-gradient-approximations (uMGGA) whose members depend on the conventional ingredients (i.e., the reduced gradient and Laplacian of the density) as well as on the reduced Hartree potential. To test uGE4m, we defined an appropriate benchmark (including total KE and KE differences for atoms, molecules and jellium clusters) for gradient expansion functionals, that is, including only those systems which are mainly described by a slowly varying density regime. While most of the GGA and meta-GGA KE functionals (we tested 18 of them) are accurate for some properties and inaccurate for others, uGE4m shows a consistently good performance for all the properties considered. This represents a qualitative boost in the KE functional development and highlights the importance of the reduced Hartree potential for the construction of next-generation KE functionals.

The soliton solution of the PHI24 field theory in the Hartree approximation

International Nuclear Information System (INIS)

Altenbokum, M.

1984-01-01

In this thesis in a simple model which possesses at the classical level a soliton solution a quantum-mechanical soliton sector shall be constructed in a Hartree-Fock approximation without application of semiclassical procedures. To this belongs beside the determination of the excitation spectrum of the applied Hamiltonian the knowledge of the corresponding infinitely-much eigenfunctions. The existing translational invariance of a classical soliton solution which implies the existence of a degenerated ground state by presence of a massless excitation is removed by quantum fluctuations. By removing of this degeneration conventional approximation procedures for this sector of the Hilbert space become for the first time immediately possible. (HSI) [de

Time-dependent Hartree-Fock studies of the dynamical fusion threshold

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Nakatsukasa Takashi

2012-12-01

Full Text Available A microscopic description of dynamical fusion threshold in heavy ion collisions is performed in the framework of time-dependent Hartree-Fock (TDHF theory using Skyrme energy density functional (EDF. TDHF fusion threshold is in a better agreement with experimental fusion barrier. We find that the onset of extra push lies at the effective fissility 33, which is consistent with the prediction of Swiatecki’s macroscopic model. The extra push energy in our TDHF simulation is systematically smaller than the prediction in macroscopic model. The important dynamical effects and the way to fit the parameter might be responsible for the different results.

Well-posedness for Semi-relativistic Hartree Equations of Critical Type

International Nuclear Information System (INIS)

Lenzmann, Enno

2007-01-01

We prove local and global well-posedness for semi-relativistic, nonlinear Schroedinger equations with initial data in H s (R 3 ). Here F(u) is a critical Hartree nonlinearity that corresponds to Coulomb or Yukawa type self-interactions. For focusing F(u), which arise in the quantum theory of boson stars, we derive global-in-time existence for small initial data, where the smallness condition is expressed in terms of the L 2 -norm of solitary wave ground states. Our proof of well-posedness does not rely on Strichartz type estimates. As a major benefit from this, our method enables us to consider external potentials of a quite general class

Obtaining Hartree-Fock and density functional theory doubly excited states with Car-Parrinello density matrix search

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Liang, Wenkel; Isborn, Christine M.; Li, Xiaosong

2009-11-01

The calculation of doubly excited states is one of the major problems plaguing the modern day excited state workhorse methodology of linear response time dependent Hartree-Fock (TDHF) and density function theory (TDDFT). We have previously shown that the use of a resonantly tuned field within real-time TDHF and TDDFT is able to simultaneously excite both the α and β electrons to achieve the two-electron excited states of minimal basis H2 and HeH+ [C. M. Isborn and X. Li, J. Chem. Phys. 129, 204107 (2008)]. We now extend this method to many electron systems with the use of our Car-Parrinello density matrix search (CP-DMS) with a first-principles fictitious mass method for wave function optimization [X. Li, C. L. Moss, W. Liang, and Y. Feng, J. Chem. Phys. 130, 234115 (2009)]. Real-time TDHF/TDDFT is used during the application of the laser field perturbation, driving the electron density toward the doubly excited state. The CP-DMS method then converges the density to the nearest stationary state. We present these stationary state doubly excited state energies and properties at the HF and DFT levels for H2, HeH+, lithium hydride, ethylene, and butadiene.

Computation of hybrid static potentials in SU(3 lattice gauge theory

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Reisinger Christian

2018-01-01

Full Text Available We compute hybrid static potentials in SU(3 lattice gauge theory. We present a method to automatically generate a large set of suitable creation operators with defined quantum numbers from elementary building blocks. We show preliminary results for several channels and discuss, which structures of the gluonic flux tube seem to be realized by the ground states in these channels.

Hartree--Fock time-dependent problem

Energy Technology Data Exchange (ETDEWEB)

Bove, A; Fano, G [Bologna Univ. (Italy). Istituto di Fisica; Istituto Nazionale di Fisica Nucleare, Bologna (Italy)); Da Prato, G [Rome Univ. (Italy). Istituto di Matematica

1976-06-01

A previous result is generalized. An existence and uniqueness theorem is proved for the Hartree--Fock time-dependent problem in the case of a finite Fermi system interacting via a two body potential which is supposed to be dominated by the kinetic energy part of the one-particle Hamiltonian.

Few-particle quantum dynamics–comparing nonequilibrium Green functions with the generalized Kadanoff–Baym ansatz to density operator theory

International Nuclear Information System (INIS)

Hermanns, S; Bonitz, M; Balzer, K

2013-01-01

The nonequilibrium description of quantum systems requires, for more than two or three particles, the use of a reduced description to be numerically tractable. Two possible approaches are based on either reduced density matrices or nonequilibrium Green functions (NEGF). Both concepts are formulated in terms of hierarchies of coupled equations—the Bogoliubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy for the reduced density operators and the Martin-Schwinger-hierarchy (MS) for the Green functions, respectively. In both cases, similar approximations are introduced to decouple the hierarchy, yet still many questions regarding the correspondence of both approaches remain open. Here we analyze this correspondence by studying the generalized Kadanoff–Baym ansatz (GKBA) that reduces the NEGF to a single-time theory. Starting from the BBGKY-hierarchy we present the approximations that are necessary to recover the GKBA result both, with Hartree-Fock propagators (HF-GKBA) and propagators in second Born approximation. To test the quality of the HF-GKBA, we study the dynamics of a 4-electron Hubbard nanocluster starting from a strong nonequilibrium initial state and compare to exact results and the Wang-Cassing approximation to the BBGKY hierarchy presented recently by Akbari et al. [1].

Causal theory in (2+1)-dimensional Qed

International Nuclear Information System (INIS)

Scharf, G.; Wreszinski, W.F.

1994-01-01

The program of constructing the S-matrix by means of causality in quantum field theory goes back to Stueckelberg and Bogoliubov. Epstein and Glaser proposed an axiomatic construct where ultraviolet divergences do not appear, leading directly to the renormalized perturbation series. They have shown that in the causal theory the UV problem is a consequence of incorrect distribution splitting. This paper studies the causal theory in (2+1)D Qed

Quasiparticle method in relativistic mean-field theories of nuclear structure

International Nuclear Information System (INIS)

Ai, H.

1988-01-01

In recent years, in order to understand the success of Dirac phenomenology, relativistic Brueckner-Hartree-Fock (RBHF) theory has been developed. This theory is a relativistic many-body theory of nuclear structure. Based upon the RBHF theory, which is characterized as having no free parameters other than those introduced in fitting free-space nucleon-nucleon scattering data, we construct an effective interaction. This interaction, when treated in a relativistic Hartree-Fock approximation, reproduces, rather accurately, the nucleon self-energy in nuclear matter, Migdal parameters obtained via relativistic Brueckner-Hartree-Fock calculations, and the saturation curves calculated with the full relativistic Brueckner-Hartree-Fock theory. This effective interaction is constructed by adding a number of pseudoparticles to the mesons used to construct one-boson-exchange (OBE) models of the nuclear force. The pseudoparticles have relatively large masses and either real or imaginary coupling constants. (For example, exchange of a pseudo-sigma with an imaginary coupling constant has the effect of reducing the scalar attraction arising from sigma exchange, while exchange of a pseudo-omega with an imaginary coupling constant has the effect of reducing the repulsion arising from omega exchange. The terms beyond the Born term in the case of pion exchange are well simulated by pseudo-sigma exchange with a real coupling constant.) The effective interaction constructed here may be used for calculations of the properties of finite nuclei in a relativistic Hartree-Fock approximation

Testing the multi-configuration time-dependent Hartree-Fock method

International Nuclear Information System (INIS)

Zanghellini, Juergen; Kitzler, Markus; Brabec, Thomas; Scrinzi, Armin

2004-01-01

We test the multi-configuration time-dependent Hartree-Fock method as a new approach towards the numerical calculation of dynamical processes in multi-electron systems using the harmonic quantum dot and one-dimensional helium in strong laser pulses as models. We find rapid convergence for quantities such as ground-state population, correlation coefficient and single ionization towards the exact results. The method converges, where the time-dependent Hartree-Fock method fails qualitatively

Cluster modeling of solid state defects and adsorbates: Beyond the Hartree-Fock level

International Nuclear Information System (INIS)

Kunz, A.B.

1990-01-01

The use of finite clusters of atoms to represent the physically interesting portion of a condensed matter system has been an accepted technique for the past two decades. Physical systems have been studied in this way using both density functional and Hartree-Fock methodologies, as well as a variety of empirical or semiempirical techniques. In this article, the author concentrates on the Hartree-Fock based methods. The attempt here is to construct a theoretical basis for the inclusion of correlation corrections in such an approach, as well as a strategy by which the limits of a finite cluster may be transcended in such a study. The initial appeal will be to a modeling approach, but methods to convert the model to a self-contained theory will be described. It will be seen for the case of diffusion of large ions in solids that such an approach is quite useful. A further study of the case of adsorption of rare gas atoms on simple metals will demonstrate the value of inclusion of electron correlation

Study on formalism of Griffin-Wheeler-Hartree-Fock equations and a propose for its variational discretization

International Nuclear Information System (INIS)

Barbosa, Rugles Cesar

2002-01-01

The present thesis is divided into two parts. The first part describes the many kind of the formalisms of the Generator Coordinate Hartree-Fock method (GCHFM) and second part describes the computational aspect applied to the GCHFM formalism in its discreet form. The major aim of this work is the development of an alternative method to non-linear parameters optimization (basis set) and later uses these optimized parameters to adjust the weight function into GCHFM method. The study of the weight function when N → ∞ (or for large N), where N represents the number of mesh, is important since the GCHFM theory in its continuous form depend on understanding of such behavior. In this thesis, a detailed study is carried out about the methodologies of the self-consistent solution of the GCHFM and some methodology aspects of non-linear parameters optimization. This work shows that the Generator Coordinate Hartree-Fock method is general and it has as particular case the Hartree-Fock Roothaan method. Some possible variations or combinations around of the characteristics of the GCHFM and a comparison with conventional SCF procedure are reported in this thesis. The piecewise weight function method developed in this work shows to be very good for collective parameter optimizations of the Generator Coordinate (GC). The GCHFM calculations are necessary restrict (GCM-RHF), especially when the calculated value energies approach of its numerical values or Hartree-Fock limit. In the optimization methods of state functions for atomic electronic systems is very common the application of the gradient method and its efficacy is not contested. However, the method describes above allow us to obtain results as good as the gradient method. The basis set generated using the piecewise weight function method for Gaussian type function were used in the Restrict Hartree-Fock (RHF) calculations to obtain the total energies for some atomic electronic systems, such as neutron atoms and ions in

Molecular structures and vibrational frequencies of xanthine and its methyl derivatives (caffeine and theobromine) by ab initio Hartree-Fock and density functional theory calculations

Science.gov (United States)

Ucun, Fatih; Sağlam, Adnan; Güçlü, Vesile

2007-06-01

The molecular structures, vibrational frequencies and corresponding vibrational assignments of xanthine and its methyl derivatives (caffeine and theobromine) have been calculated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods with 6-31G(d, p) basis set level. The calculations were utilized to the CS symmetries of the molecules. The obtained vibrational frequencies and optimised geometric parameters (bond lengths and bond angles) were seen to be well agreement with the experimental data. The used scale factors which have been obtained the ratio of the frequency values of the strongest peaks in the calculated and experimental spectra seem to cause the gained vibrations well corresponding to the experimental ones. Theoretical infrared intensities and Raman activities are also reported.

Dispersion corrected hartree-fock and density functional theory for organic crystal structure prediction.

Science.gov (United States)

Brandenburg, Jan Gerit; Grimme, Stefan

2014-01-01

We present and evaluate dispersion corrected Hartree-Fock (HF) and Density Functional Theory (DFT) based quantum chemical methods for organic crystal structure prediction. The necessity of correcting for missing long-range electron correlation, also known as van der Waals (vdW) interaction, is pointed out and some methodological issues such as inclusion of three-body dispersion terms are discussed. One of the most efficient and widely used methods is the semi-classical dispersion correction D3. Its applicability for the calculation of sublimation energies is investigated for the benchmark set X23 consisting of 23 small organic crystals. For PBE-D3 the mean absolute deviation (MAD) is below the estimated experimental uncertainty of 1.3 kcal/mol. For two larger π-systems, the equilibrium crystal geometry is investigated and very good agreement with experimental data is found. Since these calculations are carried out with huge plane-wave basis sets they are rather time consuming and routinely applicable only to systems with less than about 200 atoms in the unit cell. Aiming at crystal structure prediction, which involves screening of many structures, a pre-sorting with faster methods is mandatory. Small, atom-centered basis sets can speed up the computation significantly but they suffer greatly from basis set errors. We present the recently developed geometrical counterpoise correction gCP. It is a fast semi-empirical method which corrects for most of the inter- and intramolecular basis set superposition error. For HF calculations with nearly minimal basis sets, we additionally correct for short-range basis incompleteness. We combine all three terms in the HF-3c denoted scheme which performs very well for the X23 sublimation energies with an MAD of only 1.5 kcal/mol, which is close to the huge basis set DFT-D3 result.

Fully discrete Galerkin schemes for the nonlinear and nonlocal Hartree equation

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Walter H. Aschbacher

2009-01-01

Full Text Available We study the time dependent Hartree equation in the continuum, the semidiscrete, and the fully discrete setting. We prove existence-uniqueness, regularity, and approximation properties for the respective schemes, and set the stage for a controlled numerical computation of delicate nonlinear and nonlocal features of the Hartree dynamics in various physical applications.

Long-range corrected density functional theory with accelerated Hartree-Fock exchange integration using a two-Gaussian operator [LC-ωPBE(2Gau)].

Science.gov (United States)

Song, Jong-Won; Hirao, Kimihiko

2015-10-14

Since the advent of hybrid functional in 1993, it has become a main quantum chemical tool for the calculation of energies and properties of molecular systems. Following the introduction of long-range corrected hybrid scheme for density functional theory a decade later, the applicability of the hybrid functional has been further amplified due to the resulting increased performance on orbital energy, excitation energy, non-linear optical property, barrier height, and so on. Nevertheless, the high cost associated with the evaluation of Hartree-Fock (HF) exchange integrals remains a bottleneck for the broader and more active applications of hybrid functionals to large molecular and periodic systems. Here, we propose a very simple yet efficient method for the computation of long-range corrected hybrid scheme. It uses a modified two-Gaussian attenuating operator instead of the error function for the long-range HF exchange integral. As a result, the two-Gaussian HF operator, which mimics the shape of the error function operator, reduces computational time dramatically (e.g., about 14 times acceleration in C diamond calculation using periodic boundary condition) and enables lower scaling with system size, while maintaining the improved features of the long-range corrected density functional theory.

The Hartree Equation for Infinitely Many Particles I. Well-Posedness Theory

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Lewin, Mathieu; Sabin, Julien

2015-02-01

We show local and global well-posedness results for the Hartree equation where γ is a bounded self-adjoint operator on , ρ γ ( x) = γ( x, x) and w is a smooth short-range interaction potential. The initial datum γ(0) is assumed to be a perturbation of a translation-invariant state γ f = f(-Δ) which describes a quantum system with an infinite number of particles, such as the Fermi sea at zero temperature, or the Fermi-Dirac and Bose-Einstein gases at positive temperature. Global well-posedness follows from the conservation of the relative (free) energy of the state γ( t), counted relatively to the stationary state γ f . We indeed use a general notion of relative entropy, which allows us to treat a wide class of stationary states f(-Δ). Our results are based on a Lieb-Thirring inequality at positive density and on a recent Strichartz inequality for orthonormal functions, which are both due to Frank, Lieb, Seiringer and the first author of this article.

Matrix Methods for Solving Hartree-Fock Equations in Atomic Structure Calculations and Line Broadening

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Thomas Gomez

2018-04-01

Full Text Available Atomic structure of N-electron atoms is often determined by solving the Hartree-Fock equations, which are a set of integro-differential equations. The integral part of the Hartree-Fock equations treats electron exchange, but the Hartree-Fock equations are not often treated as an integro-differential equation. The exchange term is often approximated as an inhomogeneous or an effective potential so that the Hartree-Fock equations become a set of ordinary differential equations (which can be solved using the usual shooting methods. Because the Hartree-Fock equations are an iterative-refinement method, the inhomogeneous term relies on the previous guess of the wavefunction. In addition, there are numerical complications associated with solving inhomogeneous differential equations. This work uses matrix methods to solve the Hartree-Fock equations as an integro-differential equation. It is well known that a derivative operator can be expressed as a matrix made of finite-difference coefficients; energy eigenvalues and eigenvectors can be obtained by using linear-algebra packages. The integral (exchange part of the Hartree-Fock equation can be approximated as a sum and written as a matrix. The Hartree-Fock equations can be solved as a matrix that is the sum of the differential and integral matrices. We compare calculations using this method against experiment and standard atomic structure calculations. This matrix method can also be used to solve for free-electron wavefunctions, thus improving how the atoms and free electrons interact. This technique is important for spectral line broadening in two ways: it improves the atomic structure calculations, and it improves the motion of the plasma electrons that collide with the atom.

Numerical Validation of the Delaunay Normalization and the Krylov-Bogoliubov-Mitropolsky Method

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David Ortigosa

2014-01-01

Full Text Available A scalable second-order analytical orbit propagator programme based on modern and classical perturbation methods is being developed. As a first step in the validation and verification of part of our orbit propagator programme, we only consider the perturbation produced by zonal harmonic coefficients in the Earth’s gravity potential, so that it is possible to analyze the behaviour of the mathematical expressions involved in Delaunay normalization and the Krylov-Bogoliubov-Mitropolsky method in depth and determine their limits.

Failure mechanism and coupled static-dynamic loading theory in deep hard rock mining: A review

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Xibing Li

2017-08-01

Full Text Available Rock failure phenomena, such as rockburst, slabbing (or spalling and zonal disintegration, related to deep underground excavation of hard rocks are frequently reported and pose a great threat to deep mining. Currently, the explanation for these failure phenomena using existing dynamic or static rock mechanics theory is not straightforward. In this study, new theory and testing method for deep underground rock mass under coupled static-dynamic loading are introduced. Two types of coupled loading modes, i.e. “critical static stress + slight disturbance” and “elastic static stress + impact disturbance”, are proposed, and associated test devices are developed. Rockburst phenomena of hard rocks under coupled static-dynamic loading are successfully reproduced in the laboratory, and the rockburst mechanism and related criteria are demonstrated. The results of true triaxial unloading compression tests on granite and red sandstone indicate that the unloading can induce slabbing when the confining pressure exceeds a certain threshold, and the slabbing failure strength is lower than the shear failure strength according to the conventional Mohr-Column criterion. Numerical results indicate that the rock unloading failure response under different in situ stresses and unloading rates can be characterized by an equivalent strain energy density. In addition, we present a new microseismic source location method without premeasuring the sound wave velocity in rock mass, which can efficiently and accurately locate the rock failure in hard rock mines. Also, a new idea for deep hard rock mining using a non-explosive continuous mining method is briefly introduced.

An exactly soluble Hartree problem in an external potential

International Nuclear Information System (INIS)

Gunn, J.C.; Gunn, J.M.F.

1987-09-01

The problem of N bosons interacting with each other via repulsive delta function interactions and with an external, attractive, delta function potential is solved within the Hartree approximation, exactly. It is found that if the interparticle interactions are above a certain value, there is no bound state. Thus the bound state does not just expand to compensate for the increase in the repulsive Hartree potential. Moreover as the interaction strength is increased to that value, the ground state wave function develops a pole at the position of the attractive potential. (author)

Seniority zero pair coupled cluster doubles theory

International Nuclear Information System (INIS)

Stein, Tamar; Henderson, Thomas M.; Scuseria, Gustavo E.

2014-01-01

Coupled cluster theory with single and double excitations accurately describes weak electron correlation but is known to fail in cases of strong static correlation. Fascinatingly, however, pair coupled cluster doubles (p-CCD), a simplified version of the theory limited to pair excitations that preserve the seniority of the reference determinant (i.e., the number of unpaired electrons), has mean field computational cost and is an excellent approximation to the full configuration interaction (FCI) of the paired space provided that the orbital basis defining the pairing scheme is adequately optimized. In previous work, we have shown that optimization of the pairing scheme in the seniority zero FCI leads to a very accurate description of static correlation. The same conclusion extends to p-CCD if the orbitals are optimized to make the p-CCD energy stationary. We here demonstrate these results with numerous examples. We also explore the contributions of different seniority sectors to the coupled cluster doubles (CCD) correlation energy using different orbital bases. We consider both Hartree-Fock and Brueckner orbitals, and the role of orbital localization. We show how one can pair the orbitals so that the role of the Brueckner orbitals at the CCD level is retained at the p-CCD level. Moreover, we explore ways of extending CCD to accurately describe strongly correlated systems

Accuracy of the Hartree-Fock and local density approximations for electron densities: a study for light atoms

International Nuclear Information System (INIS)

Almbladh, C.-O.; Ekenberg, U.; Pedroza, A.C.

1983-01-01

The authors compare the electron densities and Hartree potentials in the local density and the Hartree-Fock approximations to the corresponding quantities obtained from more accurate correlated wavefunctions. The comparison is made for a number of two-electron atoms, Li, and for Be. The Hartree-Fock approximation is more accurate than the local density approximation within the 1s shell and for the spin polarization in Li, while the local density approximation is slightly better than the Hartree-Fock approximation for charge densities in the 2s shell. The inaccuracy of the Hartree-Fock and local density approximations to the Hartree potential is substantially smaller than the inaccuracy of the local density approximation to the ground-state exchange-correlation potential. (Auth.)

Two-fluid static spherical configurations with linear mass function in the Einstein-Cartan theory

International Nuclear Information System (INIS)

Gallakhmetov, A.M.

2002-01-01

In the framework of the Einstein-Cartan theory, two-fluid static spherical configurations with linear mass function are considered. One of these modelling anisotropic matter distributions within star and the other fluid is a perfect fluid representing a source of torsion. It is shown that the solutions of the Einstein equations for anisotropic relativistic spheres in General Relativity may generate the solutions in the Einstein-Cartan theory. Some exact solutions are obtained

Restricted Hartree Fock using complex-valued orbitals: A long-known but neglected tool in electronic structure theory

Energy Technology Data Exchange (ETDEWEB)

Small, David W.; Sundstrom, Eric J.; Head-Gordon, Martin [Department of Chemistry, University of California, Berkeley, California 94720, USA and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)

2015-01-14

Restricted Hartree Fock using complex-valued orbitals (cRHF) is studied. We introduce an orbital pairing theorem, with which we obtain a concise connection between cRHF and real-valued RHF, and use it to uncover the close relationship between cRHF, unrestricted Hartree Fock, and generalized valence bond perfect pairing. This enables an intuition for cRHF, contrasting with the generally unintuitive nature of complex orbitals. We also describe an efficient computer implementation of cRHF and its corresponding stability analysis. By applying cRHF to the Be + H{sub 2} insertion reaction, a Woodward-Hoffmann violating reaction, and a symmetry-driven conical intersection, we demonstrate in genuine molecular systems that cRHF is capable of removing certain potential energy surface singularities that plague real-valued RHF and related methods. This complements earlier work that showed this capability in a model system. We also describe how cRHF is the preferred RHF method for certain radicaloid systems like singlet oxygen and antiaromatic molecules. For singlet O{sub 2}, we show that standard methods fail even at the equilibrium geometry. An implication of this work is that, regardless of their individual efficacies, cRHF solutions to the HF equations are fairly commonplace.

The total Hartree-Fock energy-eigenvalue sum relationship in atoms

International Nuclear Information System (INIS)

Sen, K.D.

1979-01-01

Using the well known relationships for the isoelectronic changes in the total Hartree-Fock energy, nucleus-electron attraction energy and electron-electron repulsion energy in atoms a simple polynomial expansion in Z is obtained for the sum of the eigenvalues which can be used to calculate the total Hartree-Fock energy. Numerical results are presented for 2-10 electron series to show that the present relationship is a better approximation than the other available energy-eigenvalue relationships. (author)

Correlation Theory Applied to the Static and Dynamic Properties of EuO and EuS

DEFF Research Database (Denmark)

Lindgård, Per-Anker

1982-01-01

was used previously in the correlation theory2) primarily to calculate static properties. Self‐consistent dynamic and static calculations have here been performed for EuO, which is an ideal Heisenberg magnet with significant second‐nearest‐neighbor interaction (J2 = J1/5). The two‐pole approximation...... a cutoff of the spectrum at high frequencies, which cannot be seen experimentally, but which significantly influences the frequency moments. It was found that the finite J2 has significant importance for a comparison between theory and experiment. It is concluded that the calculation for a simple cubic n.......n. magnet by Hubbard3) does not describe the EuO data accurately, neither with respect to line shape nor frequency scale. Significant differences are to be expected between EuO and EuS having opposite sign for J2....

Self-consistent field description of high spin states in rare earth nuclei. [Hartree-Fock-Bogolyubov Theory

Energy Technology Data Exchange (ETDEWEB)

Goodman, A L [Carnegie-Mellon Univ., Pittsburgh, Pa. (USA)

1976-07-12

The Hartree-Fock-Bogolyubov cranking equations are solved for /sup 168/ /sup 170/Yb and /sup 174/Hf. Deformation and pairing properties are both obtained with a G-matrix derived from the Reid soft-core potential. The high spin anomalies are attributed to the disappearance of the neutron pair gap in /sup 168/Yb, the realignment of an isub(13/2) neutron pair in /sup 170/Yb, and a combination of these two mechanisms in /sup 174/Hf. Two bands intersecting at high spin are found for /sup 174/Hf.

O(a) improvement of the HYP static axial and vector currents at one-loop order of perturbation theory

CERN Document Server

Grimbach, A; Knechtli, F; Palombi, Filippo

2008-01-01

We calculate analytically the improvement coefficients of the static axial and vector currents in O(a) improved lattice QCD at one-loop order of perturbation theory. The static quark is described by the hypercubic action, previously introduced in the literature in order to improve the signal-to-noise ratio of static observables. Within a Schroedinger Functional setup, we derive the Feynman rules of the hypercubic link in time-momentum representation. The improvement coefficients are obtained from on-shell correlators of the static axial and vector currents. As a by-product, we localise the minimum of the static self-energy as a function of the smearing parameters of the action at one-loop order and show that the perturbative minimum is close to its non-perturbative counterpart.

Assessing the role of Hartree-Fock exchange, correlation energy and long range corrections in evaluating ionization potential, and electron affinity in density functional theory.

Science.gov (United States)

Vikramaditya, Talapunur; Lin, Shiang-Tai

2017-06-05

Accurate determination of ionization potentials (IPs), electron affinities (EAs), fundamental gaps (FGs), and HOMO, LUMO energy levels of organic molecules play an important role in modeling and predicting the efficiencies of organic photovoltaics, OLEDs etc. In this work, we investigate the effects of Hartree Fock (HF) Exchange, correlation energy, and long range corrections in predicting IP and EA in Hybrid Functionals. We observe increase in percentage of HF exchange results in increase of IPs and decrease in EAs. Contrary to the general expectations inclusion of both HF exchange and correlation energy (from the second order perturbation theory MP2) leads to poor prediction. Range separated Hybrid Functionals are found to be more reliable among various DFT Functionals investigated. DFT Functionals predict accurate IPs whereas post HF methods predict accurate EAs. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Ground state phase diagram of extended attractive Hubbard model

International Nuclear Information System (INIS)

Robaszkiewicz, S.; Chao, K.A.; Micnas, R.

1980-08-01

The ground state phase diagram of the extended Hubbard model with intraatomic attraction has been derived in the Hartree-Fock approximation formulated in terms of the Bogoliubov variational approach. For a given value of electron density, the nature of the ordered ground state depends essentially on the sign and the strength of the nearest neighbor coupling. (author)

Energy conversion statics

CERN Document Server

Messerle, H K; Declaris, Nicholas

2013-01-01

Energy Conversion Statics deals with equilibrium situations and processes linking equilibrium states. A development of the basic theory of energy conversion statics and its applications is presented. In the applications the emphasis is on processes involving electrical energy. The text commences by introducing the general concept of energy with a survey of primary and secondary energy forms, their availability, and use. The second chapter presents the basic laws of energy conversion. Four postulates defining the overall range of applicability of the general theory are set out, demonstrating th

Thouless-Valatin rotational moment of inertia from linear response theory

Science.gov (United States)

Petrík, Kristian; Kortelainen, Markus

2018-03-01

Spontaneous breaking of continuous symmetries of a nuclear many-body system results in the appearance of zero-energy restoration modes. These so-called spurious Nambu-Goldstone modes represent a special case of collective motion and are sources of important information about the Thouless-Valatin inertia. The main purpose of this work is to study the Thouless-Valatin rotational moment of inertia as extracted from the Nambu-Goldstone restoration mode that results from the zero-frequency response to the total-angular-momentum operator. We examine the role and effects of the pairing correlations on the rotational characteristics of heavy deformed nuclei in order to extend our understanding of superfluidity in general. We use the finite-amplitude method of the quasiparticle random-phase approximation on top of the Skyrme energy density functional framework with the Hartree-Fock-Bogoliubov theory. We have successfully extended this formalism and established a practical method for extracting the Thouless-Valatin rotational moment of inertia from the strength function calculated in the symmetry-restoration regime. Our results reveal the relation between the pairing correlations and the moment of inertia of axially deformed nuclei of rare-earth and actinide regions of the nuclear chart. We have also demonstrated the feasibility of the method for obtaining the moment of inertia for collective Hamiltonian models. We conclude that from the numerical and theoretical perspective, the finite-amplitude method can be widely used to effectively study rotational properties of deformed nuclei within modern density functional approaches.

Singlet-paired coupled cluster theory for open shells

Science.gov (United States)

Gomez, John A.; Henderson, Thomas M.; Scuseria, Gustavo E.

2016-06-01

Restricted single-reference coupled cluster theory truncated to single and double excitations accurately describes weakly correlated systems, but often breaks down in the presence of static or strong correlation. Good coupled cluster energies in the presence of degeneracies can be obtained by using a symmetry-broken reference, such as unrestricted Hartree-Fock, but at the cost of good quantum numbers. A large body of work has shown that modifying the coupled cluster ansatz allows for the treatment of strong correlation within a single-reference, symmetry-adapted framework. The recently introduced singlet-paired coupled cluster doubles (CCD0) method is one such model, which recovers correct behavior for strong correlation without requiring symmetry breaking in the reference. Here, we extend singlet-paired coupled cluster for application to open shells via restricted open-shell singlet-paired coupled cluster singles and doubles (ROCCSD0). The ROCCSD0 approach retains the benefits of standard coupled cluster theory and recovers correct behavior for strongly correlated, open-shell systems using a spin-preserving ROHF reference.

Singlet-paired coupled cluster theory for open shells

International Nuclear Information System (INIS)

Gomez, John A.; Henderson, Thomas M.; Scuseria, Gustavo E.

2016-01-01

Restricted single-reference coupled cluster theory truncated to single and double excitations accurately describes weakly correlated systems, but often breaks down in the presence of static or strong correlation. Good coupled cluster energies in the presence of degeneracies can be obtained by using a symmetry-broken reference, such as unrestricted Hartree-Fock, but at the cost of good quantum numbers. A large body of work has shown that modifying the coupled cluster ansatz allows for the treatment of strong correlation within a single-reference, symmetry-adapted framework. The recently introduced singlet-paired coupled cluster doubles (CCD0) method is one such model, which recovers correct behavior for strong correlation without requiring symmetry breaking in the reference. Here, we extend singlet-paired coupled cluster for application to open shells via restricted open-shell singlet-paired coupled cluster singles and doubles (ROCCSD0). The ROCCSD0 approach retains the benefits of standard coupled cluster theory and recovers correct behavior for strongly correlated, open-shell systems using a spin-preserving ROHF reference.

Molecular Structure And Vibrational Frequencies of Tetrafluoro isophthalonitrile By Hartree-Fock And Density Functional Theory Calculations

International Nuclear Information System (INIS)

Ayikoglu, A.

2008-01-01

The molecular structure, vibrational frequencies and corresponding vibrational assignments of tetrafluoro isophthalonitrile (TFPN) in the ground state have been calculated using the Hartree-Fock (HF) and density functional methods (B3LYP) with 6-311++G (d, p) basis set. The calculations were utilized in the CS symmetry of TFPN. The obtained vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) were seen to be in good agreement with the experimental data. The comparison of the observed and calculated results showed that the B3LYP method is superior to the HF method for both the vibrational frequencies and geometric parameters

Projected coupled cluster theory.

Science.gov (United States)

Qiu, Yiheng; Henderson, Thomas M; Zhao, Jinmo; Scuseria, Gustavo E

2017-08-14

Coupled cluster theory is the method of choice for weakly correlated systems. But in the strongly correlated regime, it faces a symmetry dilemma, where it either completely fails to describe the system or has to artificially break certain symmetries. On the other hand, projected Hartree-Fock theory captures the essential physics of many kinds of strong correlations via symmetry breaking and restoration. In this work, we combine and try to retain the merits of these two methods by applying symmetry projection to broken symmetry coupled cluster wave functions. The non-orthogonal nature of states resulting from the application of symmetry projection operators furnishes particle-hole excitations to all orders, thus creating an obstacle for the exact evaluation of overlaps. Here we provide a solution via a disentanglement framework theory that can be approximated rigorously and systematically. Results of projected coupled cluster theory are presented for molecules and the Hubbard model, showing that spin projection significantly improves unrestricted coupled cluster theory while restoring good quantum numbers. The energy of projected coupled cluster theory reduces to the unprojected one in the thermodynamic limit, albeit at a much slower rate than projected Hartree-Fock.

Large quantum systems: a mathematical and numerical perspective; Systemes quantiques a grand nombre de particules: une perspective mathematique et numerique

Energy Technology Data Exchange (ETDEWEB)

Lewin, M.

2009-06-15

This thesis is devoted to the mathematical study of variational models for large quantum systems. The mathematical methods are that of nonlinear analysis, calculus of variations, partial differential equations, spectral theory, and numerical analysis. The first part contains some results on finite systems. We study several approximations of the N-body Schroedinger equation for electrons in an atom or a molecule, and then the so-called Hartree-Fock- Bogoliubov model for a system of fermions interacting via the gravitational force. In a second part, we propose a new method allowing to prove the existence of the thermodynamic limit of Coulomb quantum systems. Then, we construct two Hartree-Fock-type models for infinite systems. The first is a relativistic theory deduced from Quantum Electrodynamics, allowing to describe the behavior of electrons, coupled to that of Dirac's vacuum which can become polarized. The second model describes a nonrelativistic quantum crystal in the presence of a charged defect. A new numerical method is also proposed. The last part of the thesis is devoted to spectral pollution, a phenomenon which is observed when trying to approximate eigenvalues in a gap of the essential spectrum of a self-adjoint operator, for instance for periodic Schroedinger operators or Dirac operators. (author)

Large quantum systems: a mathematical and numerical perspective

International Nuclear Information System (INIS)

Lewin, M.

2009-06-01

This thesis is devoted to the mathematical study of variational models for large quantum systems. The mathematical methods are that of nonlinear analysis, calculus of variations, partial differential equations, spectral theory, and numerical analysis. The first part contains some results on finite systems. We study several approximations of the N-body Schroedinger equation for electrons in an atom or a molecule, and then the so-called Hartree-Fock- Bogoliubov model for a system of fermions interacting via the gravitational force. In a second part, we propose a new method allowing to prove the existence of the thermodynamic limit of Coulomb quantum systems. Then, we construct two Hartree-Fock-type models for infinite systems. The first is a relativistic theory deduced from Quantum Electrodynamics, allowing to describe the behavior of electrons, coupled to that of Dirac's vacuum which can become polarized. The second model describes a nonrelativistic quantum crystal in the presence of a charged defect. A new numerical method is also proposed. The last part of the thesis is devoted to spectral pollution, a phenomenon which is observed when trying to approximate eigenvalues in a gap of the essential spectrum of a self-adjoint operator, for instance for periodic Schroedinger operators or Dirac operators. (author)

Cylindrically symmetric, static strings with a cosmological constant in Brans-Dicke theory

International Nuclear Information System (INIS)

Delice, Oezguer

2006-01-01

The static cylindrically symmetric vacuum solutions with a cosmological constant in the framework of the Brans-Dicke theory are investigated. Some of these solutions admitting Lorentz boost invariance along the symmetry axis correspond to local, straight cosmic strings with a cosmological constant. Some physical properties of such solutions are studied. These strings apply attractive or repulsive forces on the test particles. A smooth matching is also performed with a recently introduced interior thick string solution with a cosmological constant

On the classification of the spectrally stable standing waves of the Hartree problem

Science.gov (United States)

Georgiev, Vladimir; Stefanov, Atanas

2018-05-01

We consider the fractional Hartree model, with general power non-linearity and arbitrary spatial dimension. We construct variationally the "normalized" solutions for the corresponding Choquard-Pekar model-in particular a number of key properties, like smoothness and bell-shapedness are established. As a consequence of the construction, we show that these solitons are spectrally stable as solutions to the time-dependent Hartree model. In addition, we analyze the spectral stability of the Moroz-Van Schaftingen solitons of the classical Hartree problem, in any dimensions and power non-linearity. A full classification is obtained, the main conclusion of which is that only and exactly the "normalized" solutions (which exist only in a portion of the range) are spectrally stable.

1S0 proton superfluidity in neutron star matter: Impact of bulk properties

International Nuclear Information System (INIS)

Tanigawa, Tomonori; Matsuzaki, Masayuki; Chiba, Satoshi

2004-01-01

We study the 1 S 0 proton pairing gap in neutron star matter putting emphasis on influence of the Dirac effective mass and the proton fraction on the gap within the relativistic Hartree-Bogoliubov model. The gap equation is solved using the Bonn-B potential as a particle-particle channel interaction. It is found that the maximal pairing gap Δ max is 1-2 MeV, which has a strong correlation with the Dirac effective mass. Hence we suggest that it serves as a guide to narrow down parameter sets of the relativistic effective field theory. Furthermore, the more slowly protons increase with density in the core region of neutron stars, the wider the superfluid range and the slightly lower the peak of the gap become

Description of rotating N=Z nuclei in terms of isovector pairing

International Nuclear Information System (INIS)

Afanasjev, A.V.; Frauendorf, S.

2005-01-01

A systematic investigation of the rotating N=Z even-even nuclei in the mass A=68-80 region has been performed within the frameworks of the cranked relativistic mean field, cranked relativistic Hartree-Bogoliubov theories, and cranked Nilsson-Strutinsky approach. Most of the experimental data are well accounted for in the calculations. The present study suggests the presence of strong isovector np pair field at low spin, whose strength is defined by the isospin symmetry. At high spin, the isovector pair field is destroyed and the data are well described by the calculations assuming zero pairing. No clear evidence for the existence of the isoscalar t=0 np pairing has been obtained in the present investigation performed at the mean field level

Time-reversal-violating Schiff moment of 199Hg

International Nuclear Information System (INIS)

Jesus, J.H. de; Engel, J.

2005-01-01

We calculate the Schiff moment of the nucleus 199 Hg, created by πNN vertices that are odd under parity (P) and time-reversal (T). Our approach, formulated in diagrammatic perturbation theory with important core-polarization diagrams summed to all orders, gives a close approximation to the expectation value of the Schiff operator in the odd-A Hartree-Fock-Bogoliubov ground state generated by a Skyrme interaction and a weak P- and T-odd pion-exchange potential. To assess the uncertainty in the results, we carry out the calculation with several Skyrme interactions, the quality of which we test by checking predictions for the isoscalar-E1 strength distribution in 208 Pb, and estimate most of the important diagrams we omit

Symmetry broken and restored coupled-cluster theory: I. Rotational symmetry and angular momentum

International Nuclear Information System (INIS)

Duguet, T

2015-01-01

We extend coupled-cluster (CC) theory performed on top of a Slater determinant breaking rotational symmetry to allow for the exact restoration of the angular momentum at any truncation order. The main objective relates to the description of near-degenerate finite quantum systems with an open-shell character. As such, the newly developed many-body formalism offers a wealth of potential applications and further extensions dedicated to the ab initio description of, e.g., doubly open-shell atomic nuclei and molecule dissociation. The formalism, which encompasses both single-reference CC theory and projected Hartree–Fock theory as particular cases, permits the computation of usual sets of connected diagrams while consistently incorporating static correlations through the highly non-perturbative restoration of rotational symmetry. Interestingly, the yrast spectroscopy of the system, i.e. the lowest energy associated with each angular momentum, is accessed within a single calculation. A key difficulty presently overcome relates to the necessity to handle generalized energy and norm kernels for which naturally terminating CC expansions could be eventually obtained. The present work focuses on SU(2) but can be extended to any (locally) compact Lie group and to discrete groups, such as most point groups. In particular, the formalism will be soon generalized to U(1) symmetry associated with particle number conservation. This is relevant to Bogoliubov CC theory that was recently applied to singly open-shell nuclei. (paper)

Efficient exact-exchange time-dependent density-functional theory methods and their relation to time-dependent Hartree-Fock.

Science.gov (United States)

Hesselmann, Andreas; Görling, Andreas

2011-01-21

A recently introduced time-dependent exact-exchange (TDEXX) method, i.e., a response method based on time-dependent density-functional theory that treats the frequency-dependent exchange kernel exactly, is reformulated. In the reformulated version of the TDEXX method electronic excitation energies can be calculated by solving a linear generalized eigenvalue problem while in the original version of the TDEXX method a laborious frequency iteration is required in the calculation of each excitation energy. The lowest eigenvalues of the new TDEXX eigenvalue equation corresponding to the lowest excitation energies can be efficiently obtained by, e.g., a version of the Davidson algorithm appropriate for generalized eigenvalue problems. Alternatively, with the help of a series expansion of the new TDEXX eigenvalue equation, standard eigensolvers for large regular eigenvalue problems, e.g., the standard Davidson algorithm, can be used to efficiently calculate the lowest excitation energies. With the help of the series expansion as well, the relation between the TDEXX method and time-dependent Hartree-Fock is analyzed. Several ways to take into account correlation in addition to the exact treatment of exchange in the TDEXX method are discussed, e.g., a scaling of the Kohn-Sham eigenvalues, the inclusion of (semi)local approximate correlation potentials, or hybrids of the exact-exchange kernel with kernels within the adiabatic local density approximation. The lowest lying excitations of the molecules ethylene, acetaldehyde, and pyridine are considered as examples.

Applications of Canonical transformations and nontrivial vacuum solutions to flavor mixing and critical phenomena in quantum field theory

International Nuclear Information System (INIS)

Mishchenko, Yuriy

2004-01-01

MISHCHENKO, YURIY. Applications of Canonical Transformations and Nontrivial Vacuum Solutions to flavor mixing and critical phenomena in Quantum Field Theory. (Under the direction of Chueng-Ryong Ji.) In this dissertation we consider two recent applications of Bogoliubov Transformation to the phenomenology of quantum mixing and the theory of critical phenomena. In recent years quantum mixing got in the focus of the searches for New Physics due to its unparalleled sensitivity to SM parameters and indications of neutrino mixing. It was recently suggested that Bogoliubov Transformation may be important in proper definition of the flavor states that otherwise results in problems in perturbative treatment. As first part of this dissertation we investigate this conjecture and develop a complete formulation of such a mixing field theory involving introduction of general formalism, analysis of space-time conversion and phenomenological implications. As second part of this dissertati

Applications of Canonical transformations and nontrivial vacuum solutions to flavor mixing and critical phenomena in quantum field theory

Energy Technology Data Exchange (ETDEWEB)

Mishchenko, Yuriy [North Carolina State Univ., Raleigh, NC (United States)

2004-12-01

MISHCHENKO, YURIY. Applications of Canonical Transformations and Nontrivial Vacuum Solutions to flavor mixing and critical phenomena in Quantum Field Theory. (Under the direction of Chueng-Ryong Ji.) In this dissertation we consider two recent applications of Bogoliubov Transformation to the phenomenology of quantum mixing and the theory of critical phenomena. In recent years quantum mixing got in the focus of the searches for New Physics due to its unparalleled sensitivity to SM parameters and indications of neutrino mixing. It was recently suggested that Bogoliubov Transformation may be important in proper definition of the flavor states that otherwise results in problems in perturbative treatment. As first part of this dissertation we investigate this conjecture and develop a complete formulation of such a mixing field theory involving introduction of general formalism, analysis of space-time conversion and phenomenological implications. As second part of this dissertati

Correlation theory applied to the static and dynamic properties of EuO and EuS

International Nuclear Information System (INIS)

Lindgard, P.A.

1981-10-01

The paramagnetic scattering was recently measured for EuO. It was found that spin-wave-like excitations develop for wave vectors approaching the zone boundary. The spectrum was found to be well described by damped harmonic oscillators (also called the two-pole-approximation). This approximation was used previously in the correlation theory primarily to calculate static properties. Selfconsistent dynamic and static calculations have been performed for EuO, which is an ideal Heisenberg magnet with significant second nearest neighbor interaction (J 2 = J/sub 1/5). The two-pole approximation describes accurately the correlation range, the static susceptibility and the qualitative behavior of the dynamic properties (i.e., the wave vector at which peaks appear in the spectrum as a function of temperature). However, in order to also obtain the correct frequency scale it is necessary to use a cut-off of the spectrum at high frequencies, which cannot be seen experimentally, but which significantly influences the frequency moments. It was found that the finite J 2 has significant importance for a comparison between theory and experiment. It is concluded that the calculation for a simple cubic n.n. magnet by Hubbard does not describe the EuO data accurately, neither with respect to lineshape nor frequency scale. Significant differences are to be expected between EuO and EuS having opposite sign for J 2

The positronium and the dipositronium in a Hartree-Fock approximation of quantum electrodynamics

DEFF Research Database (Denmark)

Sok, Jérémy Vithya

2016-01-01

The Bogoliubov-Dirac-Fock (BDF) model is a no-photon approximation of quantum electrodynamics. It allows to study relativistic electrons in interaction with the Dirac sea. A state is fully characterized by its one-body density matrix, an infinite rank non-negative projector. We prove the existence...

Instability of the cranked Hartree-Fock-Bogoliubov field in backbending region

International Nuclear Information System (INIS)

Horibata, Takatoshi; Onishi, Naoki.

1981-07-01

The stability condition of the cranked HFB field is examined explicitly by solving the eigen value equation for the second order variation of the energy, which is reduced to an algebraic equation through a coupled dispersion formula. We confirm that the HFB field is unstable in the backbending region of irregular rotational band, even though the frequency of the softest RPA mode stays in positive value. We investigate properties of the softest mode in detail. (author)

Constant resolution of time-dependent Hartree--Fock phase ambiguity

International Nuclear Information System (INIS)

Lichtner, P.C.; Griffin, J.J.; Schultheis, H.; Schultheis, R.; Volkov, A.B.

1978-01-01

The customary time-dependent Hartree--Fock problem is shown to be ambiguous up to an arbitrary function of time additive to H/sub HF/, and, consequently, up to an arbitrary time-dependent phase for the solution, PHI(t). The ''constant'' (H)'' phase is proposed as the best resolution of this ambiguity. It leads to the following attractive features: (a) the time-dependent Hartree--Fock (TDHF) Hamiltonian, H/sub HF/, becomes a quantity whose expectation value is equal to the average energy and, hence, constant in time; (b) eigenstates described exactly by determinants, have time-dependent Hartree--Fock solutions identical with the exact time-dependent solutions; (c) among all possible TDHF solutions this choice minimizes the norm of the quantity (H--i dirac constant delta/delta t) operating on the ket PHI, and guarantees optimal time evolution over an infinitesimal period; (d) this choice corresponds both to the stationary value of the absolute difference between (H) and (i dirac constant delta/delta t) and simultaneously to its absolute minimal value with respect to choice of the time-dependent phase. The source of the ambiguity is discussed. It lies in the time-dependent generalization of the freedom to transform unitarily among the single-particle states of a determinant at the (physically irrelevant for stationary states) cost of altering only a factor of unit magnitude

The trajectory-coherent approximation and the system of moments for the Hartree type equation

Directory of Open Access Journals (Sweden)

V. V. Belov

2002-01-01

Full Text Available The general construction of semiclassically concentrated solutions to the Hartree type equation, based on the complex WKB-Maslov method, is presented. The formal solutions of the Cauchy problem for this equation, asymptotic in small parameter ℏ (ℏ→0, are constructed with a power accuracy of O(ℏ N/2, where N is any natural number. In constructing the semiclassically concentrated solutions, a set of Hamilton-Ehrenfest equations (equations for centered moments is essentially used. The nonlinear superposition principle has been formulated for the class of semiclassically concentrated solutions of Hartree type equations. The results obtained are exemplified by a one-dimensional Hartree type equation with a Gaussian potential.

Nonlinear many-body reaction theories from nuclear mean field approximations

International Nuclear Information System (INIS)

Griffin, J.J.

1983-01-01

Several methods of utilizing nonlinear mean field propagation in time to describe nuclear reaction have been studied. The property of physical asymptoticity is analyzed in this paper, which guarantees that the prediction by a reaction theory for the physical measurement of internal fragment properties shall not depend upon the precise location of the measuring apparatus. The physical asymptoticity is guaranteed in the Schroedinger collision theory of a scuttering system with translationally invariant interaction by the constancy of the S-matrix elements and by the translational invariance of the internal motion for well-separated fragments. Both conditions are necessary for the physical asymptoticity. The channel asymptotic single-determinantal propagation can be described by the Dirac-TDHF (time dependent Hartree-Fock) time evolution. A new asymptotic Hartree-Fock stationary phase (AHFSP) description together with the S-matrix time-dependent Hartree-Fock (TD-S-HF) theory constitute the second example of a physically asymptotic nonlinear many-body reaction theory. A review of nonlinear mean field many-body reaction theories shows that initial value TDHF is non-asymptotic. The TD-S-HF theory is asymptotic by the construction. The gauge invariant periodic quantized solution of the exact Schroedinger problem has been considered to test whether it includes all of the exact eigenfunctions as it ought to. It did, but included as well an infinity of all spurions solutions. (Kato, T.)

Static electric dipole polarizabilities of tri- and tetravalent U, Np, and Pu ions.

Science.gov (United States)

Parmar, Payal; Peterson, Kirk A; Clark, Aurora E

2013-11-21

High-quality static electric dipole polarizabilities have been determined for the ground states of the hard-sphere cations of U, Np, and Pu in the III and IV oxidation states. The polarizabilities have been calculated using the numerical finite field technique in a four-component relativistic framework. Methods including Fock-space coupled cluster (FSCC) and Kramers-restricted configuration interaction (KRCI) have been performed in order to account for electron correlation effects. Comparisons between polarizabilities calculated using Dirac-Hartree-Fock (DHF), FSCC, and KRCI methods have been made using both triple- and quadruple-ζ basis sets for U(4+). In addition to the ground state, this study also reports the polarizability data for the first two excited states of U(3+/4+), Np(3+/4+), and Pu(3+/4+) ions at different levels of theory. The values reported in this work are the most accurate to date calculations for the dipole polarizabilities of the hard-sphere tri- and tetravalent actinide ions and may serve as reference values, aiding in the calculation of various electronic and response properties (for example, intermolecular forces, optical properties, etc.) relevant to the nuclear fuel cycle and material science applications.

Hartree-Fock calculations of nuclear masses

International Nuclear Information System (INIS)

Quentin, P.

1976-01-01

Hartree-Fock calculations pertaining to the determination of nuclear binding energies throughout the whole chart of nuclides are reviewed. Such an approach is compared with other methods. Main techniques in use are shortly presented. Advantages and drawbacks of these calculations are also discussed with a special emphasis on the extrapolation towards nuclei far from the stability valley. Finally, a discussion of some selected results from light to superheavy nuclei, is given [fr

Can Single-Reference Coupled Cluster Theory Describe Static Correlation?

Science.gov (United States)

Bulik, Ireneusz W; Henderson, Thomas M; Scuseria, Gustavo E

2015-07-14

While restricted single-reference coupled cluster theory truncated to singles and doubles (CCSD) provides very accurate results for weakly correlated systems, it usually fails in the presence of static or strong correlation. This failure is generally attributed to the qualitative breakdown of the reference, and can accordingly be corrected by using a multideterminant reference, including higher-body cluster operators in the ansatz, or allowing symmetry breaking in the reference. None of these solutions are ideal; multireference coupled cluster is not black box, including higher-body cluster operators is computationally demanding, and allowing symmetry breaking leads to the loss of good quantum numbers. It has long been recognized that quasidegeneracies can instead be treated by modifying the coupled cluster ansatz. The recently introduced pair coupled cluster doubles (pCCD) approach is one such example which avoids catastrophic failures and accurately models strong correlations in a symmetry-adapted framework. Here, we generalize pCCD to a singlet-paired coupled cluster model (CCD0) intermediate between coupled cluster doubles and pCCD, yielding a method that possesses the invariances of the former and much of the stability of the latter. Moreover, CCD0 retains the full structure of coupled cluster theory, including a fermionic wave function, antisymmetric cluster amplitudes, and well-defined response equations and density matrices.

Microscopic approach to nuclear anharmonicities

International Nuclear Information System (INIS)

Matsuo, Masayuki; Shimizu, Yoshifumi; Matsuyanagi, Kenichi

1985-01-01

Present status of microscopic study of nuclear anharmonicity phenomena is reviewed from the viewpoint of the time-dependent Hartree-Bogoliubov approach. Both classical- and quantum-mechanical aspects of this approach are discussed. The Bohr-Mottelson-type collective Hamiltonian for anharmonic gamma vibrations is microscopically derived by means of the self-consistent-collective-coordinate method, and applied to the problem of two-phonon states of 168 Er. (orig.)

Static electromagnetic frequency changers

CERN Document Server

Rozhanskii, L L

1963-01-01

Static Electromagnetic Frequency Changers is about the theory, design, construction, and applications of static electromagnetic frequency changers, devices that used for multiplication or division of alternating current frequency. It is originally published in the Russian language. This book is organized into five chapters. The first three chapters introduce the readers to the principles of operation, the construction, and the potential applications of static electromagnetic frequency changers and to the principles of their design. The two concluding chapters use some hitherto unpublished work

From the Hartree dynamics to the Vlasov equation

DEFF Research Database (Denmark)

Benedikter, Niels Patriz; Porta, Marcello; Saffirio, Chiara

2016-01-01

We consider the evolution of quasi-free states describing N fermions in the mean field limit, as governed by the nonlinear Hartree equation. In the limit of large N, we study the convergence towards the classical Vlasov equation. For a class of regular interaction potentials, we establish precise...

A finite difference Hartree-Fock program for atoms and diatomic molecules

Science.gov (United States)

Kobus, Jacek

2013-03-01

The newest version of the two-dimensional finite difference Hartree-Fock program for atoms and diatomic molecules is presented. This is an updated and extended version of the program published in this journal in 1996. It can be used to obtain reference, Hartree-Fock limit values of total energies and multipole moments for a wide range of diatomic molecules and their ions in order to calibrate existing and develop new basis sets, calculate (hyper)polarizabilities (αzz, βzzz, γzzzz, Az,zz, Bzz,zz) of atoms, homonuclear and heteronuclear diatomic molecules and their ions via the finite field method, perform DFT-type calculations using LDA or B88 exchange functionals and LYP or VWN correlations ones or the self-consistent multiplicative constant method, perform one-particle calculations with (smooth) Coulomb and Krammers-Henneberger potentials and take account of finite nucleus models. The program is easy to install and compile (tarball+configure+make) and can be used to perform calculations within double- or quadruple-precision arithmetic. Catalogue identifier: ADEB_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADEB_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 2 No. of lines in distributed program, including test data, etc.: 171196 No. of bytes in distributed program, including test data, etc.: 9481802 Distribution format: tar.gz Programming language: Fortran 77, C. Computer: any 32- or 64-bit platform. Operating system: Unix/Linux. RAM: Case dependent, from few MB to many GB Classification: 16.1. Catalogue identifier of previous version: ADEB_v1_0 Journal reference of previous version: Comput. Phys. Comm. 98(1996)346 Does the new version supersede the previous version?: Yes Nature of problem: The program finds virtually exact solutions of the Hartree-Fock and density functional theory type equations for atoms, diatomic molecules and their ions

Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange

International Nuclear Information System (INIS)

Neese, Frank; Wennmohs, Frank; Hansen, Andreas; Becker, Ute

2009-01-01

In this paper, the possibility is explored to speed up Hartree-Fock and hybrid density functional calculations by forming the Coulomb and exchange parts of the Fock matrix by different approximations. For the Coulomb part the previously introduced Split-RI-J variant (F. Neese, J. Comput. Chem. 24 (2003) 1740) of the well-known 'density fitting' approximation is used. The exchange part is formed by semi-numerical integration techniques that are closely related to Friesner's pioneering pseudo-spectral approach. Our potentially linear scaling realization of this algorithm is called the 'chain-of-spheres exchange' (COSX). A combination of semi-numerical integration and density fitting is also proposed. Both Split-RI-J and COSX scale very well with the highest angular momentum in the basis sets. It is shown that for extended basis sets speed-ups of up to two orders of magnitude compared to traditional implementations can be obtained in this way. Total energies are reproduced with an average error of <0.3 kcal/mol as determined from extended test calculations with various basis sets on a set of 26 molecules with 20-200 atoms and up to 2000 basis functions. Reaction energies agree to within 0.2 kcal/mol (Hartree-Fock) or 0.05 kcal/mol (hybrid DFT) with the canonical values. The COSX algorithm parallelizes with a speedup of 8.6 observed for 10 processes. Minimum energy geometries differ by less than 0.3 pm in the bond distances and 0.5 deg. in the bond angels from their canonical values. These developments enable highly efficient and accurate self-consistent field calculations including nonlocal Hartree-Fock exchange for large molecules. In combination with the RI-MP2 method and large basis sets, second-order many body perturbation energies can be obtained for medium sized molecules with unprecedented efficiency. The algorithms are implemented into the ORCA electronic structure system

Nuclear Hartree-Fock approximation testing and other related approximations

International Nuclear Information System (INIS)

Cohenca, J.M.

1970-01-01

Hartree-Fock, and Tamm-Dancoff approximations are tested for angular momentum of even-even nuclei. Wave functions, energy levels and momenta are comparatively evaluated. Quadripole interactions are studied following the Elliott model. Results are applied to Ne 20 [pt

Comparative study of the requantization of the time-dependent mean field for the dynamics of nuclear pairing

Science.gov (United States)

Ni, Fang; Nakatsukasa, Takashi

2018-04-01

To describe quantal collective phenomena, it is useful to requantize the time-dependent mean-field dynamics. We study the time-dependent Hartree-Fock-Bogoliubov (TDHFB) theory for the two-level pairing Hamiltonian, and compare results of different quantization methods. The one constructing microscopic wave functions, using the TDHFB trajectories fulfilling the Einstein-Brillouin-Keller quantization condition, turns out to be the most accurate. The method is based on the stationary-phase approximation to the path integral. We also examine the performance of the collective model which assumes that the pairing gap parameter is the collective coordinate. The applicability of the collective model is limited for the nuclear pairing with a small number of single-particle levels, because the pairing gap parameter represents only a half of the pairing collective space.

Parquet theory of finite temperature boson systems

International Nuclear Information System (INIS)

He, H.W.

1992-01-01

In this dissertation, the author uses the parquet summation for the two-body vertex as the framework for a perturbation theory of finite-temperature homogeneous boson systems. The present formalism is a first step toward a full description of the thermodynamic behavior of a finite temperature boson system through parquet summation. The current approximation scheme focuses on a system below the Bose-Einstein condensation temperature and considers only the contribution from Bogoliubov excitations out of a boson condensate. Comparison with the finite temperature variational theory by Campbell et al. shows strong similarities between variational theory and the current theory. Numerical results from a 4 He system and a nuclear system are discussed

Statics and mechanics of structures

CERN Document Server

Krenk, Steen

2013-01-01

The statics and mechanics of structures form a core aspect of civil engineering. This book provides an introduction to the subject, starting from classic hand-calculation types of analysis and gradually advancing to a systematic form suitable for computer implementation. It starts with statically determinate structures in the form of trusses, beams and frames. Instability is discussed in the form of the column problem - both the ideal column and the imperfect column used in actual column design. The theory of statically indeterminate structures is then introduced, and the force and deformation methods are explained and illustrated. An important aspect of the book’s approach is the systematic development of the theory in a form suitable for computer implementation using finite elements. This development is supported by two small computer programs, MiniTruss and MiniFrame, which permit static analysis of trusses and frames, as well as linearized stability analysis. The book’s final section presents related ...

A time correlation function theory describing static field enhanced third order optical effects at interfaces.

Science.gov (United States)

Neipert, Christine; Space, Brian

2006-12-14

Sum vibrational frequency spectroscopy, a second order optical process, is interface specific in the dipole approximation. At charged interfaces, there exists a static field, and as a direct consequence, the experimentally detected signal is a combination of enhanced second and static field induced third order contributions. There is significant evidence in the literature of the importance/relative magnitude of this third order contribution, but no previous molecularly detailed approach existed to separately calculate the second and third order contributions. Thus, for the first time, a molecularly detailed time correlation function theory is derived here that allows for the second and third order contributions to sum frequency vibrational spectra to be individually determined. Further, a practical, molecular dynamics based, implementation procedure for the derived correlation functions that describe the third order phenomenon is also presented. This approach includes a novel generalization of point atomic polarizability models to calculate the hyperpolarizability of a molecular system. The full system hyperpolarizability appears in the time correlation functions responsible for third order contributions in the presence of a static field.

Gogny interactions with tensor terms

Energy Technology Data Exchange (ETDEWEB)

Anguiano, M.; Lallena, A.M.; Bernard, R.N. [Universidad de Granada, Departamento de Fisica Atomica, Molecular y Nuclear, Granada (Spain); Co' , G. [INFN, Lecce (Italy); De Donno, V. [Universita del Salento, Dipartimento di Matematica e Fisica ' ' E. De Giorgi' ' , Lecce (Italy); Grasso, M. [Universite Paris-Sud, Institut de Physique Nucleaire, IN2P3-CNRS, Orsay (France)

2016-07-15

We present a perturbative approach to include tensor terms in the Gogny interaction. We do not change the values of the usual parameterisations, with the only exception of the spin-orbit term, and we add tensor terms whose only free parameters are the strengths of the interactions. We identify observables sensitive to the presence of the tensor force in Hartree-Fock, Hartree-Fock-Bogoliubov and random phase approximation calculations. We show the need of including two tensor contributions, at least: a pure tensor term and a tensor-isospin term. We show results relevant for the inclusion of the tensor term for single-particle energies, charge-conserving magnetic excitations and Gamow-Teller excitations. (orig.)

Classical limit for semirelativistic Hartree systems

KAUST Repository

Aki, Gonca L.

2008-01-01

We consider the three-dimensional semirelativistic Hartree model for fast quantum mechanical particles moving in a self-consistent field. Under appropriate assumptions on the initial density matrix as a (fully) mixed quantum state we prove by using Wigner transformation techniques that its classical limit yields the well known relativistic Vlasov-Poisson system. The result holds for the case of attractive and repulsive mean-field interactions, with an additional size constraint in the attractive case. © 2008 American Institute of Physics.

Tetraquark resonances computed with static lattice QCD potentials and scattering theory

Directory of Open Access Journals (Sweden)

Bicudo Pedro

2018-01-01

Full Text Available We study tetraquark resonances with lattice QCD potentials computed for two static quarks and two dynamical quarks, the Born-Oppenheimer approximation and the emergent wave method of scattering theory. As a proof of concept we focus on systems with isospin I = 0, but consider different relative angular momenta l of the heavy b quarks. We compute the phase shifts and search for S and T matrix poles in the second Riemann sheet. We predict a new tetraquark resonance for l = 1, decaying into two B mesons, with quantum numbers I(JP = 0(1−, mass m=10576−4+4 MeV and decay width Γ=112−103+90 MeV.

A real-time extension of density matrix embedding theory for non-equilibrium electron dynamics

Science.gov (United States)

Kretchmer, Joshua S.; Chan, Garnet Kin-Lic

2018-02-01

We introduce real-time density matrix embedding theory (DMET), a dynamical quantum embedding theory for computing non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static DMET, real-time DMET partitions the system into an impurity corresponding to the region of interest coupled to the surrounding environment, which is efficiently represented by a quantum bath of the same size as the impurity. In this work, we focus on a simplified single-impurity time-dependent formulation as a first step toward a multi-impurity theory. The equations of motion of the coupled impurity and bath embedding problem are derived using the time-dependent variational principle. The accuracy of real-time DMET is compared to that of time-dependent complete active space self-consistent field (TD-CASSCF) theory and time-dependent Hartree-Fock (TDHF) theory for a variety of quantum quenches in the single impurity Anderson model (SIAM), in which the Hamiltonian is suddenly changed (quenched) to induce a non-equilibrium state. Real-time DMET shows a marked improvement over the mean-field TDHF, converging to the exact answer even in the non-trivial Kondo regime of the SIAM. However, as expected from analogous behavior in static DMET, the constrained structure of the real-time DMET wavefunction leads to a slower convergence with respect to active space size, in the single-impurity formulation, relative to TD-CASSCF. Our initial results suggest that real-time DMET provides a promising framework to simulate non-equilibrium electron dynamics in which strong electron correlation plays an important role, and lays the groundwork for future multi-impurity formulations.

A importância do método de Hartree no ensino de química quântica

Directory of Open Access Journals (Sweden)

Silmar A. do Monte

2011-01-01

Full Text Available Hartree's original ideas are described. Its connection with electrostatics can be explored in order to decrease the gap between teaching of Physics and Chemistry. As a consequence of its simplicity and connection with electrostatics, it is suggested that Hartree's method should be presented before the Hartree-Fock method. Besides, since the fundamental concepts of indistinguishibility of electrons along with the antissimetry of the wave function are missing in the Hartree's product, the method itself can be used to introduce these concepts. Despite the fact that these features are not included in the trial wavefunction, important qualitatively correct results can be obtained.

Generalized Hartree-Fock method for electron-atom scattering

International Nuclear Information System (INIS)

Rosenberg, L.

1997-01-01

In the widely used Hartree-Fock procedure for atomic structure calculations, trial functions in the form of linear combinations of Slater determinants are constructed and the Rayleigh-Ritz minimum principle is applied to determine the best in that class. A generalization of this approach, applicable to low-energy electron-atom scattering, is developed here. The method is based on a unique decomposition of the scattering wave function into open- and closed-channel components, so chosen that an approximation to the closed-channel component may be obtained by adopting it as a trial function in a minimum principle, whose rigor can be maintained even when the target wave functions are imprecisely known. Given a closed-channel trial function, the full scattering function may be determined from the solution of an effective one-body Schroedinger equation. Alternatively, in a generalized Hartree-Fock approach, the minimum principle leads to coupled integrodifferential equations to be satisfied by the basis functions appearing in a Slater-determinant representation of the closed-channel wave function; it also provides a procedure for optimizing the choice of nonlinear parameters in a variational determination of these basis functions. Inclusion of additional Slater determinants in the closed-channel trial function allows for systematic improvement of that function, as well as the calculated scattering parameters, with the possibility of spurious singularities avoided. Electron-electron correlations can be important in accounting for long-range forces and resonances. These correlation effects can be included explicitly by suitable choice of one component of the closed-channel wave function; the remaining component may then be determined by the generalized Hartree-Fock procedure. As a simple test, the method is applied to s-wave scattering of positrons by hydrogen. copyright 1997 The American Physical Society

Quantum versus classical statistical dynamics of an ultracold Bose gas

International Nuclear Information System (INIS)

Berges, Juergen; Gasenzer, Thomas

2007-01-01

We investigate the conditions under which quantum fluctuations are relevant for the quantitative interpretation of experiments with ultracold Bose gases. This requires to go beyond the description in terms of the Gross-Pitaevskii and Hartree-Fock-Bogoliubov mean-field theories, which can be obtained as classical (statistical) field-theory approximations of the quantum many-body problem. We employ functional-integral techniques based on the two-particle irreducible (2PI) effective action. The role of quantum fluctuations is studied within the nonperturbative 2PI 1/N expansion to next-to-leading order. At this accuracy level memory integrals enter the dynamic equations, which differ for quantum and classical statistical descriptions. This can be used to obtain a classicality condition for the many-body dynamics. We exemplify this condition by studying the nonequilibrium evolution of a one-dimensional Bose gas of sodium atoms, and discuss some distinctive properties of quantum versus classical statistical dynamics

Multiple spatial scaling and the weak-coupling approximation. I. General formulation and equilibrium theory

Energy Technology Data Exchange (ETDEWEB)

Kleinsmith, P E [Carnegie-Mellon Univ., Pittsburgh, Pa. (USA)

1976-04-01

Multiple spatial scaling is incorporated in a modified form of the Bogoliubov plasma cluster expansion; then this proposed reformulation of the plasma weak-coupling approximation is used to derive, from the BBGKY Hierarchy, a decoupled set of equations for the one-and two-particle distribution functions in the limit as the plasma parameter goes to zero. Because the reformulated cluster expansion permits retention of essential two-particle collisional information in the limiting equations, while simultaneously retaining the well-established Debye-scale relative ordering of the correlation functions, decoupling of the Hierarchy is accomplished without introduction of the divergence problems encountered in the Bogoliubov theory, as is indicated by an exact solution of the limiting equations for the equilibrium case. To establish additional links with existing plasma equilibrium theories, the two-particle equilibrium correlation function is used to calculate the interaction energy and the equation of state. The limiting equation for the equilibrium three-particle correlation function is then developed, and a formal solution is obtained.

Neutrino-nucleus reaction rates based on the relativistic quasiparticle random phase approximation

International Nuclear Information System (INIS)

Paar, N.; Vretenar, D.; Marketin, T.; Ring, P.

2008-01-01

Neutrino-nucleus cross sections are described in a novel theoretical framework where the weak interaction of leptons with hadrons is expressed in the standard current-current form, the nuclear ground state is described in the relativistic Hartree-Bogoliubov model, and the relevant transitions to excited states are calculated in the relativistic quasiparticle random phase approximation. The model is employed in studies of neutrino-nucleus reactions in several test cases

Exact interior solutions for static spheres in the Einstein-Cartan theory with two sources of torsion

CERN Document Server

Gallakhmetov, A M

2002-01-01

In the framework of the problem of existence of exact interior solutions for static spherically symmetric configurations in the Einstein-Cartan theory (ECT), the distributions of perfect fluid and non-minimally coupled scalar field are considered. The exact solutions in the one-torsion ECT and two-torsion one are obtained. Some consequences of two sources of torsion are discussed.

How good are Hartree-Fock charge densities

International Nuclear Information System (INIS)

Campi, X.

1975-01-01

The principle characteristics of Hartree-Fock charge densities (mean square radius, surface thickness, quantum fluctuation) calculated using different effective interactions are discussed in terms of their nuclear matter properties (Fermi momentum, effective mass, incompressibility). A comparison with the experimental charge distributions is made. Differences between the charge densities of neighbouring nuclei (isotope and isotone shifts) are also considered and the main factors governing these effects are discussed [fr

Description of plasmon-like band in silver clusters: the importance of the long-range Hartree-Fock exchange in time-dependent density-functional theory simulations.

Science.gov (United States)

Rabilloud, Franck

2014-10-14

Absorption spectra of Ag20 and Ag55(q) (q = +1, -3) nanoclusters are investigated in the framework of the time-dependent density functional theory in order to analyse the role of the d electrons in plasmon-like band of silver clusters. The description of the plasmon-like band from calculations using density functionals containing an amount of Hartree-Fock exchange at long range, namely, hybrid and range-separated hybrid (RSH) density functionals, is in good agreement with the classical interpretation of the plasmon-like structure as a collective excitation of valence s-electrons. In contrast, using local or semi-local exchange functionals (generalized gradient approximations (GGAs) or meta-GGAs) leads to a strong overestimation of the role of d electrons in the plasmon-like band. The semi-local asymptotically corrected model potentials also describe the plasmon as mainly associated to d electrons, though calculated spectra are in fairly good agreement with those calculated using the RSH scheme. Our analysis shows that a portion of non-local exchange modifies the description of the plasmon-like band.

Microscopic theories for collective motions of large amplitude

International Nuclear Information System (INIS)

Souza Cruz, F.F. de.

1986-01-01

The many proposals of ''Collective Paths'' that have appeared in literature, were derived through a local analysis of the Time Dependent Hartree Fock dynamics. Those proposals were compared and validity conditions obtained for Semiclassical Hamiltonians which have only quadratic terms in momenta. A careful analysis of the parametrization of Slater Determinants allowed us to exploit the geometrical features of the Time Dependent Hartree Fock Theory and construct the Paths in a covariant way. The analysis was applied to a three level model (Su(3)). (author) [pt

Low-frequency analogue Hawking radiation: The Bogoliubov-de Gennes model

Science.gov (United States)

Coutant, Antonin; Weinfurtner, Silke

2018-01-01

We analytically study the low-frequency properties of the analogue Hawking effect in Bose-Einstein condensates. We show that in one-dimensional flows displaying an analogue horizon, the Hawking effect is dominant in the low-frequency regime. This happens despite nonvanishing grey-body factors, that is, the coupling of the Hawking mode and its partner to the mode propagating with the flow. To show this, we obtained analytical expressions for the scattering coefficients, in general flows and taking into account the full Bogoliubov dispersion relation. We discuss the obtained expressions for the grey-body factors. In particular, we show that they can be significantly decreased if the flow obeys a conformal coupling condition. We argue that in the presence of a small but non-zero temperature, reducing grey-body factors greatly facilitates the observation of entanglement, that is, establishing that the state of the Hawking mode and its partner is non-separable.

Thermodynamic Analysis of the Static Spherically Symmetric Field Equations in Rastall Theory

International Nuclear Information System (INIS)

Moradpour, Hooman; Salako, Ines G.

2016-01-01

The restrictions on the Rastall theory due to application of the Newtonian limit to the theory are derived. In addition, we use the zero-zero component of the Rastall field equations as well as the unified first law of thermodynamics to find the Misner-Sharp mass content confined to the event horizon of the spherically symmetric static spacetimes in the Rastall framework. The obtained relation is calculated for the Schwarzschild and de-Sitter back holes as two examples. Bearing the obtained relation for the Misner-Sharp mass in mind together with recasting the one-one component of the Rastall field equations into the form of the first law of thermodynamics, we obtain expressions for the horizon entropy and the work term. Finally, we also compare the thermodynamic quantities of system, including energy, entropy, and work, with their counterparts in the Einstein framework to have a better view about the role of the Rastall hypothesis on the thermodynamics of system.

Static solutions with nontrivial boundaries for the Einstein-Gauss-Bonnet theory in vacuum

International Nuclear Information System (INIS)

Dotti, Gustavo; Oliva, Julio; Troncoso, Ricardo

2010-01-01

The classification of a certain class of static solutions for the Einstein-Gauss-Bonnet theory in vacuum is performed in d≥5 dimensions. The class of metrics under consideration is such that the spacelike section is a warped product of the real line and an arbitrary base manifold. It is shown that for a generic value of the Gauss-Bonnet coupling, the base manifold must be necessarily Einstein, with an additional restriction on its Weyl tensor for d>5. The boundary admits a wider class of geometries only in the special case when the Gauss-Bonnet coupling is such that the theory admits a unique maximally symmetric solution. The additional freedom in the boundary metric enlarges the class of allowed geometries in the bulk, which are classified within three main branches, containing new black holes and wormholes in vacuum.

Study of Thermodynamics of Liquid Noble-Metals Alloys Through a Pseudopotential Theory

International Nuclear Information System (INIS)

Vora, Aditya M.

2010-01-01

The Gibbs-Bogoliubov (GB) inequality is applied to investigate the thermodynamic properties of some equiatomic noble metal alloys in liquid phase such as Au-Cu, Ag-Cu, and Ag-Au using well recognized pseudopotential formalism. For description of the structure, well known Percus-Yevick (PY) hard sphere model is used as a reference system. By applying a variation method the best hard core diameters have been found which correspond to minimum free energy. With this procedure the thermodynamic properties such as entropy and heat of mixing have been computed. The influence of local field correction function viz; Hartree (H), Taylor (T), Ichimaru-Utsumi (IU), Farid et al. (F), and Sarkar et al. (S) is also investigated. The computed results of the excess entropy compares favourably in the case of liquid alloys while the agreement with experiment is poor in the case of heats of mixing. This may be due to the sensitivity of the heats of mixing with the potential parameters and the dielectric function. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

Density functional theory of nuclei

International Nuclear Information System (INIS)

Terasaki, Jun

2008-01-01

The density functional theory of nuclei has come to draw attention of scientists in the field of nuclear structure because the theory is expected to provide reliable numerical data in wide range on the nuclear chart. This article is organized to present an overview of the theory to the people engaged in the theory of other fields as well as those people in the nuclear physics experiments. At first, the outline of the density functional theory widely used in the electronic systems (condensed matter, atoms, and molecules) was described starting from the Kohn-Sham equation derived on the variational principle. Then the theory used in the field of nuclear physics was presented. Hartree-Fock and Hartree-Fock-Bogolyubov approximation by using Skyrme interaction was explained. Comparison of the results of calculations and experiments of binding energies and ground state mean square charge radii of some magic number nuclei were shown. The similarity and dissimilarity between the two streams were summarized. Finally the activities of the international project of Universal Nuclear Energy Density Functional (UNEDF) which was started recently lead by US scientist was reported. This project is programmed for five years. One of the applications of the project is the calculation of the neutron capture cross section of nuclei on the r-process, which is absolutely necessary for the nucleosynthesis research. (S. Funahashi)

Time independent mean-field theory

International Nuclear Information System (INIS)

Negele, J.W.

1980-02-01

The physical and theoretical motivations for the time-dependent mean-field theory are presented, and the successes and limitations of the time-dependent Hartree-Fock initial-vaue problem are reviewed. New theoretical developments are described in the treatment of two-body correlations and the formulation of a quantum mean-field theory of large-amplitude collective motion and tunneling decay. Finally, the mean-field theory is used to obtain new insights into the phenomenon of pion condensation in finite nuclei. 18 figures

Pairing field and moments of inertia of superdeformed nuclei

International Nuclear Information System (INIS)

Chen Yongjing; Chen Yongshou; Xu Fuxin

2002-01-01

The authors have systematically analysed the dynamic moments of inertia of the experimental superdeformed (SD) bands observed in the A = 190, 150 and 60-80 mass regions as functions of rotational frequency. By combining the different mass regions, the dramatic features of the dynamic moments of inertia were found and explained based on the calculations of the pairing fields of SD nuclei with the anisotropic harmonic oscillator quadrupole pairing Hartree-Fock-Bogoliubov model

Evolution of the low-lying dipole strength in deformed nuclei with extreme neutron excess with the Relativistic QRPA

International Nuclear Information System (INIS)

Pena Arteaga, D.; Khan, E.; Ring, P.

2009-01-01

Covariant density functional theory, in the framework of self-consistent Relativistic Hartree Bogoliubov (HFB) and Relativistic Quasiparticle Random Phase approximation (RQRPA), is for the first time applied to axially deformed nuclei [1]. The fully self-consistent RHB+RQRPA equations are posed for the case of axial symmetry and different energy functionals, and solved with the help of a new parallel code. As a sample application, the El strength is systematically analyzed in very neutron-rich Sn nuclei, beyond 1 32S n until 1 66S n [2]. The great neutron excess favors the appearance of a deformed ground state for 1 42-162S n. The evolution of the low-lying strength in deformed nuclei is discussed, and in particular its dependence on the interplay of two major and competing factors, isospin asymmetry and deformation.(author)

Pairing in exotic neutron-rich nuclei near the drip line and in the crust of neutron stars

Science.gov (United States)

Pastore, A.; Margueron, J.; Schuck, P.; Viñas, X.

2013-09-01

Exotic and drip-line nuclei as well as nuclei immersed in a low-density gas of neutrons in the inner crust of neutron stars are systematically investigated with respect to their neutron pairing properties. This is done using Skyrme density-functional and different pairing forces such as a density-dependent contact interaction and a separable form of a finite-range Gogny interaction. Hartree-Fock-Bogoliubov (HFB) and Bardeen-Cooper-Schrieffer (BCS) theories are compared. It is found that neutron pairing is reduced towards the drip line while overcast by strong shell effects. Furthermore, resonances in the continuum can have an important effect counterbalancing the tendency of reduction and leading to a persistence of pairing at the drip line. It is also shown that in these systems the difference between HFB and BCS approaches can be quantitatively large.

Tensor numerical methods in quantum chemistry: from Hartree-Fock to excitation energies.

Science.gov (United States)

Khoromskaia, Venera; Khoromskij, Boris N

2015-12-21

We resume the recent successes of the grid-based tensor numerical methods and discuss their prospects in real-space electronic structure calculations. These methods, based on the low-rank representation of the multidimensional functions and integral operators, first appeared as an accurate tensor calculus for the 3D Hartree potential using 1D complexity operations, and have evolved to entirely grid-based tensor-structured 3D Hartree-Fock eigenvalue solver. It benefits from tensor calculation of the core Hamiltonian and two-electron integrals (TEI) in O(n log n) complexity using the rank-structured approximation of basis functions, electron densities and convolution integral operators all represented on 3D n × n × n Cartesian grids. The algorithm for calculating TEI tensor in a form of the Cholesky decomposition is based on multiple factorizations using algebraic 1D "density fitting" scheme, which yield an almost irreducible number of product basis functions involved in the 3D convolution integrals, depending on a threshold ε > 0. The basis functions are not restricted to separable Gaussians, since the analytical integration is substituted by high-precision tensor-structured numerical quadratures. The tensor approaches to post-Hartree-Fock calculations for the MP2 energy correction and for the Bethe-Salpeter excitation energies, based on using low-rank factorizations and the reduced basis method, were recently introduced. Another direction is towards the tensor-based Hartree-Fock numerical scheme for finite lattices, where one of the numerical challenges is the summation of electrostatic potentials of a large number of nuclei. The 3D grid-based tensor method for calculation of a potential sum on a L × L × L lattice manifests the linear in L computational work, O(L), instead of the usual O(L(3) log L) scaling by the Ewald-type approaches.

The Hartree-Fock seniority method and its foundation

International Nuclear Information System (INIS)

Gomez, J.M.G.; Prieto, C.

1987-01-01

The seniority scheme is discussed in the framewok of quasi-spin formalism. It is shown that the ground-state wave function of the seniority scheme can be determined self-consistently from a set of Hartree-Fock seniority equations derived from the variational prinicple. The method takes into account the mean-field and the pairing correlations in nuclei at the same time. Angular momentum and particle number are exactly conserved. (author)

General multi-configuration Hartree--Fock program: MCHF77

International Nuclear Information System (INIS)

Fischer, C.F.

1977-11-01

This technical report contains a listing of a general program for multi-configuration Hartree--Fock (MCHF) calculations, including its documentation. Several examples are given showing how the program may be used. Typical output for several cases is also presented. This program has been tested over an extended period of time for a large variety of cases. This program is written for the IBM 360 or 370 in double-precision arithmetic

Semiclassical approximations in a mean-field theory with collision terms

International Nuclear Information System (INIS)

Galetti, D.

1986-01-01

Semiclassical approximations in a mean-field theory with collision terms are discussed taking the time dependent Hartree-Fock method as framework in the obtainment of the relevant parameters.(L.C.) [pt

Second Harmonic Generation, Electrooptical Pockels Effect, and Static First-Order Hyperpolarizabilities of 2,2′-Bithiophene Conformers: An HF, MP2, and DFT Theoretical Investigation

Directory of Open Access Journals (Sweden)

Andrea Alparone

2013-01-01

Full Text Available The static and dynamic electronic (hyperpolarizabilities of the equilibrium conformations of 2,2′-bithiophene (anti-gauche and syn-gauche were computed in the gas phase. The calculations were carried out using Hartree-Fock (HF, Møller-Plesset second-order perturbation theory (MP2, and density functional theory methods. The properties were evaluated for the second harmonic generation (SHG, and electrooptical Pockels effect (EOPE nonlinear optical processes at the typical λ=1064 nm of the Nd:YAG laser. The anti-gauche form characterized by the S–C2–C2′–S dihedral angle of 137° (MP2/6-311G** is the global minimum on the potential energy surface, whereas the syn-gauche rotamer (S–C2–C2′–S = 48°, MP2/6-311G** lies ca. 0.5 kcal/mol above the anti-gauche form. The structural properties of the gauche structures are rather similar to each other. The MP2 electron correlation effects are dramatic for the first-order hyperpolarizabilities of the 2,2′-bithiophenes, decreasing the HF values by ca. a factor of three. When passing from the anti-gauche to the syn-gauche conformer, the static and frequency-dependent first-order hyperpolarizabilities increase by ca. a factor of two. Differently, the electronic polarizabilities and second-order hyperpolarizabilities of these rotamers are rather close to each other. The syn-gauche structure could be discriminated from the anti-gauche one through its much more intense SHG and EOPE signals.

Grassmann integral and Balian–Brézin decomposition in Hartree–Fock–Bogoliubov matrix elements

Energy Technology Data Exchange (ETDEWEB)

Mizusaki, Takahiro, E-mail: mizusaki@isc.senshu-u.ac.jp [Institute of Natural Sciences, Senshu University, 3-8-1 Kanda-Jinbocho, Chiyoda-ku, Tokyo 101-8425 (Japan); Oi, Makito [Institute of Natural Sciences, Senshu University, 3-8-1 Kanda-Jinbocho, Chiyoda-ku, Tokyo 101-8425 (Japan); Chen, Fang-Qi [Department of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai 200240 (China); Sun, Yang [Department of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai 200240 (China); Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000 (China)

2013-08-09

We present a new formula to calculate matrix elements of a general unitary operator with respect to Hartree–Fock–Bogoliubov states allowing multiple quasi-particle excitations. The Balian–Brézin decomposition of the unitary operator [R. Balian, E. Brézin, Il Nuovo Cimento B 64 (1969) 37] is employed in the derivation. We found that this decomposition is extremely suitable for an application of Fermion coherent state and Grassmann integrals in the quasi-particle basis. The resultant formula is compactly expressed in terms of the Pfaffian, and shows the similar bipartite structure to the formula that we have previously derived in the bare-particles basis [T. Mizusaki, M. Oi, Phys. Lett. B 715 (2012) 219].

Theory of magnetoelectric effect in multilayer nanocomposites on a substrate: Static bending-mode response

Directory of Open Access Journals (Sweden)

Matthias C. Krantz

2013-02-01

Full Text Available Magnetoelectric (ME coefficients for bending excitation in static magnetic fields and the bending response of multilayer composites with alternating magnetostrictive (MS and piezoelectric (PE layers on a substrate are investigated systematically. Theory and closed-form analytic solutions for the static magnetoelectric and the bending response coefficients are presented. Results of systematic variation of layer numbers, layer sequences, PE volume fractions, substrate thicknesses, and four different material systems (employing FeCoBSi, Terfenol-D, AlN, PZT, and Si are given for a fixed total composite thickness of 5μm. Among more than 105 structures investigated the greatest static ME coefficient of 62.3 V/cmOe is predicted for all odd layer number FeCoBSi-AlN multilayer composites on a Si substrate at vanishing substrate thickness and a PE material fraction of 38%. Varying the substrate thickness from 0μm to 20μm and the PE fraction from 0% to 100%, broad parameter regions of high ME coefficients are found for odd and large layer number nanocomposites. These regions are further enhanced to narrow maxima at vanishing substrate thickness, which correspond to structures of vanishing static bending response. For bilayers and even layer number cases broad maxima of the ME coefficient are observed at nonzero substrates and bending response. The optimal layer sequence and PE fraction depend on the material system. Bending response maxima occur at zero Si substrate thickness and nonzero PE fractions for bilayers. For multilayers nonzero Si substrates and zero PE fractions are found to be optimal. Structures of even ME layer numbers of PE-MS...Sub layer sequence display regions of vanishing bending response with large ME coefficients, i.e., produced by longitudinal excitation.

Molecular Structure And Vibrational Frequencies of 2,3,4 Nitro anilines By Hartree-Fock And Density Functional Theory Calculations

International Nuclear Information System (INIS)

Sert, Y.

2008-01-01

The optimised molecular structure, vibrational frequencies and corresponding vibrational assignments of 2-, 3- and 4- nitro anilines have been calculated using the Hartree-Fock (HF) and density functional methods (B3LYP) with 6-311++G (d, p) basis set. The calculations were adapted to the C S symmetries of all the molecules. The calculated vibrational frequencies and geometric parameters (bond lengths and bond angles) were seen to be in good agreement with the experimental data. The comparison of the experimental and theoretical results showed that the HF method is superior to the B3LYP method for both the vibrational frequencies and geometric parameters

A Novel Higher-Order Shear and Normal Deformable Plate Theory for the Static, Free Vibration and Buckling Analysis of Functionally Graded Plates

Directory of Open Access Journals (Sweden)

Shi-Chao Yi

2017-01-01

Full Text Available Closed-form solution of a special higher-order shear and normal deformable plate theory is presented for the static situations, natural frequencies, and buckling responses of simple supported functionally graded materials plates (FGMs. Distinguished from the usual theories, the uniqueness is the differentia of the new plate theory. Each individual FGM plate has special characteristics, such as material properties and length-thickness ratio. These distinctive attributes determine a set of orthogonal polynomials, and then the polynomials can form an exclusive plate theory. Thus, the novel plate theory has two merits: one is the orthogonality, where the majority of the coefficients of the equations derived from Hamilton’s principle are zero; the other is the flexibility, where the order of the plate theory can be arbitrarily set. Numerical examples with different shapes of plates are presented and the achieved results are compared with the reference solutions available in the literature. Several aspects of the model involving relevant parameters, length-to-thickness, stiffness ratios, and so forth affected by static and dynamic situations are elaborate analyzed in detail. As a consequence, the applicability and the effectiveness of the present method for accurately computing deflection, stresses, natural frequencies, and buckling response of various FGM plates are demonstrated.

Spin Hartree-Fock approach to studying quantum Heisenberg antiferromagnets in low dimensions

Science.gov (United States)

Werth, A.; Kopietz, P.; Tsyplyatyev, O.

2018-05-01

We construct a new mean-field theory for a quantum (spin-1/2) Heisenberg antiferromagnet in one (1D) and two (2D) dimensions using a Hartree-Fock decoupling of the four-point correlation functions. We show that the solution to the self-consistency equations based on two-point correlation functions does not produce any unphysical finite-temperature phase transition, in accord with the Mermin-Wagner theorem, unlike the common approach based on the mean-field equation for the order parameter. The next-neighbor spin-spin correlation functions, calculated within this approach, reproduce closely the strong renormalization by quantum fluctuations obtained via a Bethe ansatz in 1D and a small renormalization of the classical antiferromagnetic state in 2D. The heat capacity approximates with reasonable accuracy the full Bethe ansatz result at all temperatures in 1D. In 2D, we obtain a reduction of the peak height in the heat capacity at a finite temperature that is accessible by high-order 1 /T expansions.

Thermal effects in gravitational Hartree systems

Energy Technology Data Exchange (ETDEWEB)

Aki, Gonca L. [Weierstrass-Institut fuer Angewandte Analysis und Stochastik (WIAS) im Forschungsverbund Berlin e.V. (Germany); Dolbeault, Jean [Paris-Dauphine Univ. (FR). Ceremade (UMR CNRS 7534); Sparber, Christof [Illinois Univ., Chicago, IL (United States). Dept. of Mathematics, Statistics, and Computer Science

2010-07-01

We consider the non-relativistic Hartree model in the gravitational case, i.e. with attractive Coulomb-Newton interaction. For a given mass M>0, we construct stationary states with non-zero temperature T by minimizing the corresponding free energy functional. It is proved that minimizers exist if and only if the temperature of the system is below a certain threshold T*>0 (possibly infinite), which itself depends on the specific choice of the entropy functional. We also investigate whether the corresponding minimizers are mixed or pure quantum states and characterize a critical temperature T{sub c} element of (0,T*) above which mixed states appear. (orig.)

Thermal Effects in Gravitational Hartree Systems

KAUST Repository

Aki, Gonca L.

2011-04-06

We consider the non-relativistic Hartree model in the gravitational case, i. e. with attractive Coulomb-Newton interaction. For a given mass M > 0, we construct stationary states with non-zero temperature T by minimizing the corresponding free energy functional. It is proved that minimizers exist if and only if the temperature of the system is below a certain threshold T* > 0 (possibly infinite), which itself depends on the specific choice of the entropy functional. We also investigate whether the corresponding minimizers are mixed or pure quantum states and characterize a critical temperature Tc ∈ (0,T*) above which mixed states appear. © 2011 Springer Basel AG.

Thermal Effects in Gravitational Hartree Systems

KAUST Repository

Aki, Gonca L.; Dolbeault, Jean; Sparber, Christof

2011-01-01

We consider the non-relativistic Hartree model in the gravitational case, i. e. with attractive Coulomb-Newton interaction. For a given mass M > 0, we construct stationary states with non-zero temperature T by minimizing the corresponding free energy functional. It is proved that minimizers exist if and only if the temperature of the system is below a certain threshold T* > 0 (possibly infinite), which itself depends on the specific choice of the entropy functional. We also investigate whether the corresponding minimizers are mixed or pure quantum states and characterize a critical temperature Tc ∈ (0,T*) above which mixed states appear. © 2011 Springer Basel AG.

2nd derivatives of the electronic energy in density functional theory

Energy Technology Data Exchange (ETDEWEB)

Dam, H. van

2001-08-01

This document details the equations needed to implement the calculation of vibrational frequencies within the density functional formalism of electronic structure theory. This functionality has been incorporated into the CCP1 DFT module and the required changes to the application programmers interface are outlined. Throughout it is assumed that an implementation of Hartree-Fock vibrational frequencies is available that can be modified to incorporate the density functional formalism. Employing GAMESS-UK as an example the required changes to the Hartree-Fock code are outlined. (author)

Derivation of the Gross-Pitaevskii equation for condensed bosons from the Bogoliubov-de Gennes equations for superfluid fermions

International Nuclear Information System (INIS)

Pieri, P.; Strinati, G.C.

2003-01-01

We derive the time-independent Gross-Pitaevskii equation at zero temperature for condensed bosons, which form as bound-fermion pairs when the mutual fermionic attractive interaction is sufficiently strong, from the strong-coupling limit of the Bogoliubov-de Gennes equations that describe superfluid fermions in the presence of an external potential. Three-body corrections to the Gross-Pitaevskii equation are also obtained by our approach. Our results are relevant to the recent advances with ultracold fermionic atoms in a trap

Theory of multisource crosstalk reduction by phase-encoded statics

KAUST Repository

Schuster, Gerard T.

2011-03-01

Formulas are derived that relate the strength of the crosstalk noise in supergather migration images to the variance of time, amplitude and polarity shifts in encoding functions. A supergather migration image is computed by migrating an encoded supergather, where the supergather is formed by stacking a large number of encoded shot gathers. Analysis reveals that for temporal source static shifts in each shot gather, the crosstalk noise is exponentially reduced with increasing variance of the static shift and the square of source frequency. This is not too surprising because larger time shifts lead to less correlation between traces in different shot gathers, and so should tend to reduce the crosstalk noise. Analysis also reveals that combining both polarity and time statics is a superior encoding strategy compared to using either polarity statics or time statics alone. Signal-to-noise (SNR) estimates show that for a standard migration image and for an image computed by migrating a phase-encoded supergather; here, G is the number of traces in a shot gather, I is the number of stacking iterations in the supergather and S is the number of encoded/blended shot gathers that comprise the supergather. If the supergather can be uniformly divided up into Q unique sub-supergathers, then the resulting SNR of the final image is, which means that we can enhance image quality but at the expense of Q times more cost. The importance of these formulas is that they provide a precise understanding between different phase encoding strategies and image quality. Finally, we show that iterative migration of phase-encoded supergathers is a special case of passive seismic interferometry. We suggest that the crosstalk noise formulas can be helpful in designing optimal strategies for passive seismic interferometry and efficient extraction of Green\\'s functions from simulated supergathers. © 2011 The Authors Geophysical Journal International © 2011 RAS.

Static analysis: from theory to practice; Static analysis of large-scale embedded code, generation of abstract domains

International Nuclear Information System (INIS)

Monniaux, D.

2009-06-01

Software operating critical systems (aircraft, nuclear power plants) should not fail - whereas most computerised systems of daily life (personal computer, ticket vending machines, cell phone) fail from time to time. This is not a simple engineering problem: it is known, since the works of Turing and Cook, that proving that programs work correctly is intrinsically hard. In order to solve this problem, one needs methods that are, at the same time, efficient (moderate costs in time and memory), safe (all possible failures should be found), and precise (few warnings about nonexistent failures). In order to reach a satisfactory compromise between these goals, one can research fields as diverse as formal logic, numerical analysis or 'classical' algorithmics. From 2002 to 2007 I participated in the development of the Astree static analyser. This suggested to me a number of side projects, both theoretical and practical (use of formal proof techniques, analysis of numerical filters...). More recently, I became interested in modular analysis of numerical property and in the applications to program analysis of constraint solving techniques (semi-definite programming, SAT and SAT modulo theory). (author)

The time-dependent Hartree-Fock equations with Coulomb two-body interaction

International Nuclear Information System (INIS)

Chadam, J.M.; Glassey, R.T.

1975-06-01

The existence and uniqueness of global solutions to the Cauchy problem is proved in the space of ''smooth'' density matrices for the time-dependent Hartree-Fock equations describing the motion of finite Fermi systems interacting via a Coulomb two-body potential [fr

Theory of static friction: temperature and corrugation effects

International Nuclear Information System (INIS)

Franchini, A; Brigazzi, M; Santoro, G; Bortolani, V

2008-01-01

We present a study of the static friction, as a function of temperature, between two thick solid slabs. The upper one is formed of light particles and the substrate of heavy particles. We focus our attention on the interaction between the phonon fields of the two blocks and on the interface corrugation, among the various mechanisms responsible for the friction. To give evidence of the role played by the dynamical interaction of the substrate with the upper block, we consider both a substrate formed by fixed atoms and a substrate formed by mobile atoms. To study the effect of the corrugation, we model it by changing the range parameter σ in the Lennard-Jones interaction potential. We found that in the case of the mobile substrate there is a large momentum transfer from the substrate to the upper block. This momentum transfer increases on increasing the temperature and produces a large disorder in the upper block favouring a decrease of the static friction with respect to the case for a rigid substrate. Reducing the corrugation, we found that with a rigid substrate the upper block becomes nearly commensurate, producing an enhancement of the static friction with respect to that with a mobile substrate

A few methods for the theory of collective motions and collisions

International Nuclear Information System (INIS)

Giraud, B.G.

1984-01-01

In this series of lectures the time-dependent Hartree-Fock theory of nuclear motions and collisions are treated for collective motion only. For the theory of collisions a representation, the boosted shell model, is proposed in which matrix elements of the T-matrix are easier to evaluate via a variational principle

A microscopic theory of the nuclear collective motion

International Nuclear Information System (INIS)

Baranger, M.

1975-01-01

A microscopic theory of the nuclear collective model is reviewed, discussions being concentrated, mainly, on the shape motion. An adiabatic time dependent Hartree-Fock method is used. Kinetic energy using the cranking model is obtained. The generator coordinate method is discussed [pt

Neutron halo in deformed nuclei

International Nuclear Information System (INIS)

Zhou Shangui; Meng Jie; Ring, P.; Zhao Enguang

2010-01-01

Halo phenomena in deformed nuclei are investigated within a deformed relativistic Hartree Bogoliubov (DRHB) theory. These weakly bound quantum systems present interesting examples for the study of the interdependence between the deformation of the core and the particles in the halo. Contributions of the halo, deformation effects, and large spatial extensions of these systems are described in a fully self-consistent way by the DRHB equations in a spherical Woods-Saxon basis with the proper asymptotic behavior at a large distance from the nuclear center. Magnesium and neon isotopes are studied and detailed results are presented for the deformed neutron-rich and weakly bound nucleus 44 Mg. The core of this nucleus is prolate, but the halo has a slightly oblate shape. This indicates a decoupling of the halo orbitals from the deformation of the core. The generic conditions for the occurrence of this decoupling effects are discussed.

Time-dependent restricted-active-space self-consistent eld theory: Formulation and application to laser-driven many-electron dynamics

DEFF Research Database (Denmark)

Miyagi, Haruhide; Madsen, Lars Bojer

We have developed a new theoretical framework for time-dependent many-electron problems named time-dependent restricted-active-space self-consistent field (TD-RASSCF) theory. The theory generalizes the multicongurational time-dependent Hartree-Fock (MCTDHF) theory by truncating the expansion...

Translationally invariant self-consistent field theories

International Nuclear Information System (INIS)

Shakin, C.M.; Weiss, M.S.

1977-01-01

We present a self-consistent field theory which is translationally invariant. The equations obtained go over to the usual Hartree-Fock equations in the limit of large particle number. In addition to deriving the dynamic equations for the self-consistent amplitudes we discuss the calculation of form factors and various other observables

Nonrelativistic theory of heavy-ion collisions

International Nuclear Information System (INIS)

Bertsch, G.

1984-01-01

A wide range of phenomena is observed in heavy-ion collisions, calling for a comprehensive theory based on fundamental principles of many-particle quantum mechanics. At low energies, the nuclear dynamics is controlled by the mean field, as we know from spectroscopic nuclear physics. We therefore expect the comprehensive theory of collisions to contain mean-field theory at low energies. The mean-field theory is the subject of the first lectures in this chapter. This theory can be studied quantum mechanically, in which form it is called TDHF (time-dependent Hartree-Fock), or classically, where the equation is called the Vlasov equation. 25 references, 14 figures

Effects of pairing correlation on low-lying quasi-particle resonance in neutron drip-line nuclei

OpenAIRE

Kobayashi, Yoshihiko; Matsuo, Masayuki

2015-01-01

We discuss effects of pairing correlation on quasi-particle resonance. We analyze in detail how the width of low-lying quasi-particle resonance is governed by the pairing correlation in the neutron drip-line nuclei. We consider the 46Si + n system to discuss low-lying p wave quasi-particle resonance. Solving the Hartree-Fock-Bogoliubov equation in the coordinate space with scattering boundary condition, we calculate the phase shift, the elastic cross section, the resonance width and the reson...

Relativistic QRPA Calculation of β-Decay Rates of r-process Nuclei

International Nuclear Information System (INIS)

Marketin, T.; Paar, N.; Niksic, T.; Vretenar, D.; Ring, P.

2009-01-01

A systematic, fully self-consistent calculation of β-decay rates is presented, based on a microscopic theoretical framework. Analysis is performed on a large number of nuclei from the valley of β stability towards the neutron drip-line. Nuclear ground state is determined using the Relativistic Hartree-Bogoliubov (RHB) model with density-dependent meson-nucleon coupling constants. Transition rates are calculated within the proton-neutron relativistic quasiparticle RPA (pn-RQRPA) using the same interaction that was used in the RHB equations.

Dirac-Hartree-Fock studies of X-ray transitions in meitnerium

International Nuclear Information System (INIS)

Thierfelder, C.; Schwerdtfeger, P.; Hessberger, F.P.; Hofmann, S.

2008-01-01

The K -shell and L -shell ionizations potentials for 268 109 Mt were calculated at the Dirac-Hartree-Fock level taking into account quantum electrodynamic and finite nuclear-size effects. The K α1 transition energies for different ionization states are accurately predicted and compared with recent experiments in the α -decay of 272 111 Rg. (orig.)

Berry phases for 3D Hartree-type equations with a quadratic potential and a uniform magnetic field

International Nuclear Information System (INIS)

Litvinets, F N; Shapovalov, A V; Trifonov, A Yu

2007-01-01

A countable set of asymptotic space-localized solutions is constructed for a 3D Hartree-type equation with a quadratic potential by the complex germ method in the adiabatic approximation. The asymptotic parameter is 1/T, where T >> 1 is the adiabatic evolution time. A generalization of the Berry phase of the linear Schroedinger equation is formulated for the Hartree-type equation. For the solutions constructed, the Berry phases are found in an explicit form

Spectroscopic criteria for identification of nuclear tetrahedral and octahedral symmetries: Illustration on a rare earth nucleus

Science.gov (United States)

Dudek, J.; Curien, D.; Dedes, I.; Mazurek, K.; Tagami, S.; Shimizu, Y. R.; Bhattacharjee, T.

2018-02-01

We formulate criteria for identification of the nuclear tetrahedral and octahedral symmetries and illustrate for the first time their possible realization in a rare earth nucleus 152Sm. We use realistic nuclear mean-field theory calculations with the phenomenological macroscopic-microscopic method, the Gogny-Hartree-Fock-Bogoliubov approach, and general point-group theory considerations to guide the experimental identification method as illustrated on published experimental data. Following group theory the examined symmetries imply the existence of exotic rotational bands on whose properties the spectroscopic identification criteria are based. These bands may contain simultaneously states of even and odd spins, of both parities and parity doublets at well-defined spins. In the exact-symmetry limit those bands involve no E 2 transitions. We show that coexistence of tetrahedral and octahedral deformations is essential when calculating the corresponding energy minima and surrounding barriers, and that it has a characteristic impact on the rotational bands. The symmetries in question imply the existence of long-lived shape isomers and, possibly, new waiting point nuclei—impacting the nucleosynthesis processes in astrophysics—and an existence of 16-fold degenerate particle-hole excitations. Specifically designed experiments which aim at strengthening the identification arguments are briefly discussed.

Micromechanical definition of an entropy for quasi-static deformation of granular materials

NARCIS (Netherlands)

Rothenburg, L.; Kruyt, Nicolaas P.

2009-01-01

A micromechanical theory is formulated for quasi-static deformation of granular materials, which is based on information theory. A reasoning is presented that leads to the definition of an information entropy that is appropriate for quasi-static deformation of granular materials. This definition is

Quasiparticle Energy in a Strongly Interacting Homogeneous Bose-Einstein Condensate.

Science.gov (United States)

Lopes, Raphael; Eigen, Christoph; Barker, Adam; Viebahn, Konrad G H; Robert-de-Saint-Vincent, Martin; Navon, Nir; Hadzibabic, Zoran; Smith, Robert P

2017-05-26

Using two-photon Bragg spectroscopy, we study the energy of particlelike excitations in a strongly interacting homogeneous Bose-Einstein condensate, and observe dramatic deviations from Bogoliubov theory. In particular, at large scattering length a the shift of the excitation resonance from the free-particle energy changes sign from positive to negative. For an excitation with wave number q, this sign change occurs at a≈4/(πq), in agreement with the Feynman energy relation and the static structure factor expressed in terms of the two-body contact. For a≳3/q we also see a breakdown of this theory, and better agreement with calculations based on the Wilson operator product expansion. Neither theory explains our observations across all interaction regimes, inviting further theoretical efforts.

All the Four-Dimensional Static, Spherically Symmetric Solutions of Abelian Kaluza-Klein Theory

International Nuclear Information System (INIS)

Cvetic, M.; Youm, D.

1995-01-01

We present the explicit form for all the four-dimensional, static, spherically symmetric solutions in (4+n)-d Abelian Kaluza-Klein theory by performing a subset of SO(2,n) transformations corresponding to four SO(1,1) boosts on the Schwarzschild solution, supplemented by SO(n)/SO(n-2) transformations. The solutions are parametrized by the mass M, Taub-NUT charge a, and n electric rvec Q and n magnetic rvec P charges. Nonextreme black holes (with zero Taub-NUT charge) have either the Reissner-Nordstroem or Schwarzschild global space-time. Supersymmetric extreme black holes have a null or naked singularity, while nonsupersymmetric extreme ones have a global space-time of extreme Reissner-Nordstroem black holes. copyright 1995 The American Physical Society

Application of the error propagation theory in estimates of static formation temperatures in geothermal and petroleum boreholes

International Nuclear Information System (INIS)

Verma, Surendra P.; Andaverde, Jorge; Santoyo, E.

2006-01-01

We used the error propagation theory to calculate uncertainties in static formation temperature estimates in geothermal and petroleum wells from three widely used methods (line-source or Horner method; spherical and radial heat flow method; and cylindrical heat source method). Although these methods commonly use an ordinary least-squares linear regression model considered in this study, we also evaluated two variants of a weighted least-squares linear regression model for the actual relationship between the bottom-hole temperature and the corresponding time functions. Equations based on the error propagation theory were derived for estimating uncertainties in the time function of each analytical method. These uncertainties in conjunction with those on bottom-hole temperatures were used to estimate individual weighting factors required for applying the two variants of the weighted least-squares regression model. Standard deviations and 95% confidence limits of intercept were calculated for both types of linear regressions. Applications showed that static formation temperatures computed with the spherical and radial heat flow method were generally greater (at the 95% confidence level) than those from the other two methods under study. When typical measurement errors of 0.25 h in time and 5 deg. C in bottom-hole temperature were assumed for the weighted least-squares model, the uncertainties in the estimated static formation temperatures were greater than those for the ordinary least-squares model. However, if these errors were smaller (about 1% in time and 0.5% in temperature measurements), the weighted least-squares linear regression model would generally provide smaller uncertainties for the estimated temperatures than the ordinary least-squares linear regression model. Therefore, the weighted model would be statistically correct and more appropriate for such applications. We also suggest that at least 30 precise and accurate BHT and time measurements along with

Exploration of (super-)heavy elements using the Skyrme-Hartree-Fock model

International Nuclear Information System (INIS)

Erler, Jochen

2011-01-01

Motivated by the steadily increasing number of known nuclei and nuclear properties, theories of nuclear structure are presently a field of intense research. This work concentrates on the self-consistent description of nuclei in terms of the Skyrme-Hartree-Fock (SHF) approach. The extrapolation of nuclear shell structure to the region of super-heavy elements (SHE) using the SHF model, the dependence on different parameterization and the influence of collective correlation will be studied. The general scope of this work are large scale calculation for a global survey of properties of SHE like binding energies, separation energies and decay characteristics and lifetimes. These calculations were done in a collaboration with the theory group of the GSI in Darmstadt and have the aim to develop a database of lifetimes and reaction rates for α, β-decay and spontaneous fission in a very wide range with proton numbers 86 ≤ Z ≤ 120 and neutron numbers up to N ∼ 260 relevant for the astrophysical r-process. The results of this study for example predictions of a possible islands of very stable nuclei and information of favored decay mode for each nuclei are also applicable in the recent experimental synthesis of exotic SHE. For these calculation a framework to calculate β-decay half-lives within the SHF model has been developed and the existing axial SHF code has been extended to compute β-transition matrix elements and so to provide an estimation of half-lives. (orig.)

Exploration of (super-)heavy elements using the Skyrme-Hartree-Fock model

Energy Technology Data Exchange (ETDEWEB)

Erler, Jochen

2011-01-31

Motivated by the steadily increasing number of known nuclei and nuclear properties, theories of nuclear structure are presently a field of intense research. This work concentrates on the self-consistent description of nuclei in terms of the Skyrme-Hartree-Fock (SHF) approach. The extrapolation of nuclear shell structure to the region of super-heavy elements (SHE) using the SHF model, the dependence on different parameterization and the influence of collective correlation will be studied. The general scope of this work are large scale calculation for a global survey of properties of SHE like binding energies, separation energies and decay characteristics and lifetimes. These calculations were done in a collaboration with the theory group of the GSI in Darmstadt and have the aim to develop a database of lifetimes and reaction rates for {alpha}, {beta}-decay and spontaneous fission in a very wide range with proton numbers 86 {<=} Z {<=} 120 and neutron numbers up to N {approx} 260 relevant for the astrophysical r-process. The results of this study for example predictions of a possible islands of very stable nuclei and information of favored decay mode for each nuclei are also applicable in the recent experimental synthesis of exotic SHE. For these calculation a framework to calculate {beta}-decay half-lives within the SHF model has been developed and the existing axial SHF code has been extended to compute {beta}-transition matrix elements and so to provide an estimation of half-lives. (orig.)

Comparison of model Hartree-Fock type calculation schemes involving various non-degenerate and quasi-degenerate intrinsic Hamiltonians

International Nuclear Information System (INIS)

Amusa, A.

1983-03-01

Different Hamiltonians and their corresponding rotationally degenerate intrinsic counterparts are employed in the study of 18 O nucleus under the normal Hartree-Fock, as well as under six other Hartree-Fock type variational calculation schemes. The results are compared and then assessed in the light of their closeness or otherwise to the full 1s-0d basis shell model calculations for this nucleus. The use of these schemes for other shells is also considered. (author)

Open-system Kohn-Sham density functional theory.

Science.gov (United States)

Zhou, Yongxi; Ernzerhof, Matthias

2012-03-07

A simple model for electron transport through molecules is provided by the source-sink potential (SSP) method [F. Goyer, M. Ernzerhof, and M. Zhuang, J. Chem. Phys. 126, 144104 (2007)]. In SSP, the boundary conditions of having an incoming and outgoing electron current are enforced through complex potentials that are added to the Hamiltonian. Depending on the sign of the imaginary part of the potentials, current density is generated or absorbed. In this way, a finite system can be used to model infinite molecular electronic devices. The SSP has originally been developed for the Hückel method and subsequently it has been extended [F. Goyer and M. Ernzerhof, J. Chem. Phys. 134, 174101 (2011)] to the Hubbard model. Here we present a step towards its generalization for first-principles electronic structure theory methods. In particular, drawing on our earlier work, we discuss a new generalized density functional theory for complex non-Hermitian Hamiltonians. This theory enables us to combine SSP and Kohn-Sham theory to obtain a method for the description of open systems that exchange current density with their environment. Similarly, the Hartree-Fock method is extended to the realm of non-Hermitian, SSP containing Hamiltonians. As a proof of principle, we present the first applications of complex-density functional theory (CODFT) as well as non-Hermitian Hartree-Fock theory to electron transport through molecules. © 2012 American Institute of Physics

Quantum field theory and coalgebraic logic in theoretical computer science.

Science.gov (United States)

Basti, Gianfranco; Capolupo, Antonio; Vitiello, Giuseppe

2017-11-01

We suggest that in the framework of the Category Theory it is possible to demonstrate the mathematical and logical dual equivalence between the category of the q-deformed Hopf Coalgebras and the category of the q-deformed Hopf Algebras in quantum field theory (QFT), interpreted as a thermal field theory. Each pair algebra-coalgebra characterizes a QFT system and its mirroring thermal bath, respectively, so to model dissipative quantum systems in far-from-equilibrium conditions, with an evident significance also for biological sciences. Our study is in fact inspired by applications to neuroscience where the brain memory capacity, for instance, has been modeled by using the QFT unitarily inequivalent representations. The q-deformed Hopf Coalgebras and the q-deformed Hopf Algebras constitute two dual categories because characterized by the same functor T, related with the Bogoliubov transform, and by its contravariant application T op , respectively. The q-deformation parameter is related to the Bogoliubov angle, and it is effectively a thermal parameter. Therefore, the different values of q identify univocally, and label the vacua appearing in the foliation process of the quantum vacuum. This means that, in the framework of Universal Coalgebra, as general theory of dynamic and computing systems ("labelled state-transition systems"), the so labelled infinitely many quantum vacua can be interpreted as the Final Coalgebra of an "Infinite State Black-Box Machine". All this opens the way to the possibility of designing a new class of universal quantum computing architectures based on this coalgebraic QFT formulation, as its ability of naturally generating a Fibonacci progression demonstrates. Copyright © 2017 Elsevier Ltd. All rights reserved.

Prediction of static friction coefficient in rough contacts based on the junction growth theory

Science.gov (United States)

Spinu, S.; Cerlinca, D.

2017-08-01

The classic approach to the slip-stick contact is based on the framework advanced by Mindlin, in which localized slip occurs on the contact area when the local shear traction exceeds the product between the local pressure and the static friction coefficient. This assumption may be too conservative in the case of high tractions arising at the asperities tips in the contact of rough surfaces, because the shear traction may be allowed to exceed the shear strength of the softer material. Consequently, the classic frictional contact model is modified in this paper so that gross sliding occurs when the junctions formed between all contacting asperities are independently sheared. In this framework, when the contact tractions, normal and shear, exceed the hardness of the softer material on the entire contact area, the material of the asperities yields and the junction growth process ends in all contact regions, leading to gross sliding inception. This friction mechanism is implemented in a previously proposed numerical model for the Cattaneo-Mindlin slip-stick contact problem, which is modified to accommodate the junction growth theory. The frictionless normal contact problem is solved first, then the tangential force is gradually increased, until gross sliding inception. The contact problems in the normal and in the tangential direction are successively solved, until one is stabilized in relation to the other. The maximum tangential force leading to a non-vanishing stick area is the static friction force that can be sustained by the rough contact. The static friction coefficient is eventually derived as the ratio between the latter friction force and the normal force.

Investigation of two pitot-static tubes at supersonic speeds

Science.gov (United States)

Hasel, Lowell E; Coletti, Donald E

1948-01-01

The results of tests at a Mach number of 1.94 of an ogives-nose cylindrical pitot-static tube and similar tests at Mach numbers of 1.93 and 1.62 of a service pitot-static tube to determine body static pressures and indicated Mach numbers are presented and discussed. The radial pressure distribution on the cylindrical bodies is compared with that calculated by an approximate theory.

Fock exchange in meson theories of nuclei

International Nuclear Information System (INIS)

Bolsterli, M.

1986-01-01

The Fock exchange term in meson field theories of nuclear systems is shown to arise from a two-loop ground-state self-energy diagram. Evaluation of this diagram gives the relativistic or semirelativistic analog of the Fock exchange energy; it differs from the nucleon-nucleon Fock energy in including retardation effects. In finite meson-field theories of nuclear systems, the variational nature of the meson-field analog of the Hartree-Fock energy functional can be further elucidated. 4 refs

Exponential convergence and acceleration of Hartree-Fock calculations

International Nuclear Information System (INIS)

Bonaccorso, A.; Di Toro, M.; Lomnitz-Adler, J.

1979-01-01

It is shown that one can expect an exponential behaviour for the convergence of the Hartree-Fock solution during the HF iteration procedure. This property is used to extrapolate some collective degrees of freedom, in this case the shape, in order to speed up the self-consistent calculation. For axially deformed nuclei the method is applied to the quadrupole moment which corresponds to a simple scaling transformation on the single particle wave functions. Results are shown for the deformed nuclei 20 Ne and 28 Si with a Skyrme interaction. (Auth.)

ΛΛ pairing in NΛ composite matter

International Nuclear Information System (INIS)

Tanigawa, Tomonori; Matsuzaki, Masayuki; Chiba, Satoshi

2003-01-01

ΛΛ pairing correlation in binary mixed matter of nucleons and lambdas is studied within the relativistic Hartree-Bogoliubov model. Λ hyperons to be paired up are immersed in background nucleons in normal state. A phenomenological ΛΛ interaction, which is derived relativistically from the Lagrangian of the system, is adopted to the gap equation. It is found that increasing the nucleon density makes the ΛΛ pairing gap suppressed. This result suggests a mechanism, specific to relativistic models, of its dependence on the nucleon density. (author)

{lambda}{lambda} pairing in N{lambda} composite matter

Energy Technology Data Exchange (ETDEWEB)

Tanigawa, Tomonori [Japan Society for the Promotion of Science, Tokyo (Japan); Matsuzaki, Masayuki [Japan Atomic Energy Research Inst., Tokyo (Japan); Chiba, Satoshi [Fukuoka Univ. of Education, Dept. of Physics, Munakata, Fukuoka (Japan)

2002-09-01

{lambda}{lambda} pairing correlation in binary mixed matter of nucleons and lambdas is studied within the relativistic Hartree-Bogoliubov model. {lambda} hyperons to be paired up are immersed in background nucleons in normal state. A phenomenological {lambda}{lambda} interaction, which is derived relativistically from the Lagrangian of the system, is adopted to the gap equation. It is found that increasing the nucleon density makes the {lambda}{lambda} pairing gap suppressed. This result suggests a mechanism, specific to relativistic models, of its dependence on the nucleon density. (author)

ΛΛ pairing in NΛ composite matter

International Nuclear Information System (INIS)

Tanigawa, Tomonori; Matsuzaki, Masayuki; Chiba, Satoshi

2002-01-01

ΛΛ pairing correlation in binary mixed matter of nucleons and lambdas is studied within the relativistic Hartree-Bogoliubov model. Λ hyperons to be paired up are immersed in background nucleons in normal state. A phenomenological ΛΛ interaction, which is derived relativistically from the Lagrangian of the system, is adopted to the gap equation. It is found that increasing the nucleon density makes the ΛΛ pairing gap suppressed. This result suggests a mechanism, specific to relativistic models, of its dependence on the nucleon density. (author)

Heavy-ion reactions and new trends of nuclear Physics

International Nuclear Information System (INIS)

Bernas, M.

1987-06-01

On the chart of the nuclei, there are still areas which would deserve to be explored like the Nickel hole on the neutron rich side. We shall illustrate here the progress recently accomplished along this line and compare resulting datas with Hartree Fock Bogoliubov (H.F.B.) calculations performed on those isotopes. It is shown how well-known production reactions like quasi elastic transfer or neutron induced fission have been pushed toward their limits, thanks to improvements in experimental devices, to be usable further apart from stability

Approximate angular momentum projection from cranked intrinsic states

International Nuclear Information System (INIS)

Goodman, A.L.

1979-01-01

High-spin spectra are determined by approximately projecting states of good angular momentum from cranked Hartree-Fock-Bogoliubov (CHFB) wave functions. For each J the projected energy is E/sub PROJ/ approx. = E/sub CHFB/ - (ΔJ) 2 /2 J/sub CHFB/, where the moment of inertia J and the fluctuation ΔJ are spin dependent. For /sup 168,170/Yb and 174 Hf the projected J is less than the CHFB value for all J. Consequently approximate projection increases all yrast excitation energies for these nuclei

Explicit polarization (X-Pol) potential using ab initio molecular orbital theory and density functional theory.

Science.gov (United States)

Song, Lingchun; Han, Jaebeom; Lin, Yen-lin; Xie, Wangshen; Gao, Jiali

2009-10-29

The explicit polarization (X-Pol) method has been examined using ab initio molecular orbital theory and density functional theory. The X-Pol potential was designed to provide a novel theoretical framework for developing next-generation force fields for biomolecular simulations. Importantly, the X-Pol potential is a general method, which can be employed with any level of electronic structure theory. The present study illustrates the implementation of the X-Pol method using ab initio Hartree-Fock theory and hybrid density functional theory. The computational results are illustrated by considering a set of bimolecular complexes of small organic molecules and ions with water. The computed interaction energies and hydrogen bond geometries are in good accord with CCSD(T) calculations and B3LYP/aug-cc-pVDZ optimizations.

The spectrum of 12C in a multi-configuration Hartree-Fock Basis

International Nuclear Information System (INIS)

Amos, K.; Morrison, I.; Smith, R.; Schmid, K.W.

1981-01-01

The energy level spectrum of 12 C is calculated in a truncated but large shell model space of projected one particle-one hole Hartree Fock determinants using a realistic G-matrix. Predictions of electromagnetic decays and electron scattering form factors are compared with experimental values

Stability of Einstein static universe in gravity theory with a non-minimal derivative coupling

Energy Technology Data Exchange (ETDEWEB)

Huang, Qihong [Hunan Normal University, Department of Physics and Synergetic Innovation Center for Quantum Effects and Applications, Changsha, Hunan (China); Zunyi Normal College, School of Physics and Electronic Science, Zunyi (China); Wu, Puxun [Hunan Normal University, Department of Physics and Synergetic Innovation Center for Quantum Effects and Applications, Changsha, Hunan (China); Peking University, Center for High Energy Physics, Beijing (China); Yu, Hongwei [Hunan Normal University, Department of Physics and Synergetic Innovation Center for Quantum Effects and Applications, Changsha, Hunan (China)

2018-01-15

The emergent mechanism provides a possible way to resolve the big-bang singularity problem by assuming that our universe originates from the Einstein static (ES) state. Thus, the existence of a stable ES solution becomes a very crucial prerequisite for the emergent scenario. In this paper, we study the stability of an ES universe in gravity theory with a non-minimal coupling between the kinetic term of a scalar field and the Einstein tensor. We find that the ES solution is stable under both scalar and tensor perturbations when the model parameters satisfy certain conditions, which indicates that the big-bang singularity can be avoided successfully by the emergent mechanism in the non-minimally kinetic coupled gravity. (orig.)

Stability of Einstein static universe in gravity theory with a non-minimal derivative coupling

Science.gov (United States)

Huang, Qihong; Wu, Puxun; Yu, Hongwei

2018-01-01

The emergent mechanism provides a possible way to resolve the big-bang singularity problem by assuming that our universe originates from the Einstein static (ES) state. Thus, the existence of a stable ES solution becomes a very crucial prerequisite for the emergent scenario. In this paper, we study the stability of an ES universe in gravity theory with a non-minimal coupling between the kinetic term of a scalar field and the Einstein tensor. We find that the ES solution is stable under both scalar and tensor perturbations when the model parameters satisfy certain conditions, which indicates that the big-bang singularity can be avoided successfully by the emergent mechanism in the non-minimally kinetic coupled gravity.

Relativistic description of nuclear systems in the Hartree-Fock approximation

International Nuclear Information System (INIS)

Bouyssy, A.; Mathiot, J.F.; Nguyen Van Giai; Marcos, S.

1986-03-01

The structure of infinite nuclear matter and finite nuclei is studied in the framework of the relativistic Hartree-Fock approximation. A particular attention is paid to the contribution of isovector mesons. (π,p). A satisfactory description of binding energies and densities can be obtained for light as well as heavy nuclei. The spin-orbit splittings are well reproduced. Connections with non-relativistic formulations are also discussed

Static friction of stainless steel wire rope–rubber contacts.

NARCIS (Netherlands)

Loeve, A.J.; Krijger, T.; Mugge, W.; Breedveld, P.; Dodou, D.; Dankelman, J.

2014-01-01

Little is known about static friction of stainless-steel wire ropes ('cables') in contact with soft rubbers, an interface of potential importance for rigidifiable medical instruments. Although friction theories imply that the size and profile of the cables affect static friction, there are no

Static and free vibration analysis of carbon nano wires based on Timoshenko beam theory using differential quadrature method

Directory of Open Access Journals (Sweden)

Maziar Janghorban

Full Text Available Static and free vibration analysis of carbon nano wires with rectangular cross section based on Timoshenko beam theory is studied in this research. Differential quadrature method (DQM is employed to solve the governing equations. From the knowledge of author, it is the first time that free vibration of nano wires is investigated. It is also the first time that differential quadrature method is used for bending analysis of nano wires.

Shape coexistence and bubble structure in Iodine isotopes

International Nuclear Information System (INIS)

Naz, Tabassum; Karim, Afaque; Ahmad, Shakeb

2017-01-01

The evolution of the shape from the spherical to the axially deformed shapes of Iodine isotopes (Z=53, N=70-80) have been investigated in the framework of self-consistent Relativistic Hartree- Bogoliubov (RHB) calculations. A nonlinear meson-nucleon coupling model represented by the NL3* parametrization of the relativistic mean-field (RMF) theory has also been used. The bulk and the microscopic properties of these nuclei have been studied. The constraint calculation has been done to obtain potential energy surface (PES). The PES curves clearly shows the shape coexistence behaviour in these isotopes. We have also obtained the neutron, proton and total density of iodine isotopes. We observe the depletion in central density which indicates the bubble structure in iodine isotopes. For which, we have calculated Depletion Fraction (D.F) which clearly states that nuclei posses bubble structure in their intrinsic states. Overall good agreement is found within the different models used and between the calculated and experimental results wherever available. (author)

Majorana bound state of a Bogoliubov-de Gennes-Dirac Hamiltonian in arbitrary dimensions

Energy Technology Data Exchange (ETDEWEB)

Imura, Ken-Ichiro, E-mail: imura@hiroshima-u.ac.jp [Department of Quantum Matter, AdSM, Hiroshima University, 739-8530 (Japan); Fukui, Takahiro; Fujiwara, Takanori [Department of Physics, Ibaraki University, Mito 310-8512 (Japan)

2012-01-11

We study a Majorana zero-energy state bound to a hedgehog-like point defect in a topological superconductor described by a Bogoliubov-de Gennes (BdG)-Dirac type effective Hamiltonian. We first give an explicit wave function of a Majorana state by solving the BdG equation directly, from which an analytical index can be obtained. Next, by calculating the corresponding topological index, we show a precise equivalence between both indices to confirm the index theorem. Finally, we apply this observation to reexamine the role of another topological invariant, i.e., the Chern number associated with the Berry curvature proposed in the study of protected zero modes along the lines of topological classification of insulators and superconductors. We show that the Chern number is equivalent to the topological index, implying that it indeed reflects the number of zero-energy states. Our theoretical model belongs to the BDI class from the viewpoint of symmetry, whereas the spatial dimension d of the system is left arbitrary throughout the paper.

Finite-temperature coupled-cluster, many-body perturbation, and restricted and unrestricted Hartree-Fock study on one-dimensional solids: Luttinger liquids, Peierls transitions, and spin- and charge-density waves.

Science.gov (United States)

Hermes, Matthew R; Hirata, So

2015-09-14

One-dimensional (1D) solids exhibit a number of striking electronic structures including charge-density wave (CDW) and spin-density wave (SDW). Also, the Peierls theorem states that at zero temperature, a 1D system predicted by simple band theory to be a metal will spontaneously dimerize and open a finite fundamental bandgap, while at higher temperatures, it will assume the equidistant geometry with zero bandgap (a Peierls transition). We computationally study these unique electronic structures and transition in polyyne and all-trans polyacetylene using finite-temperature generalizations of ab initio spin-unrestricted Hartree-Fock (UHF) and spin-restricted coupled-cluster doubles (CCD) theories, extending upon previous work [He et al., J. Chem. Phys. 140, 024702 (2014)] that is based on spin-restricted Hartree-Fock (RHF) and second-order many-body perturbation (MP2) theories. Unlike RHF, UHF can predict SDW as well as CDW and metallic states, and unlike MP2, CCD does not diverge even if the underlying RHF reference wave function is metallic. UHF predicts a gapped SDW state with no dimerization at low temperatures, which gradually becomes metallic as the temperature is raised. CCD, meanwhile, confirms that electron correlation lowers the Peierls transition temperature. Furthermore, we show that the results from all theories for both polymers are subject to a unified interpretation in terms of the UHF solutions to the Hubbard-Peierls model using different values of the electron-electron interaction strength, U/t, in its Hamiltonian. The CCD wave function is shown to encompass the form of the exact solution of the Tomonaga-Luttinger model and is thus expected to describe accurately the electronic structure of Luttinger liquids.

A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. I. General formalism and application to open-shell states.

Science.gov (United States)

Miranda, R P; Fisher, A J; Stella, L; Horsfield, A P

2011-06-28

The solution of the time-dependent Schrödinger equation for systems of interacting electrons is generally a prohibitive task, for which approximate methods are necessary. Popular approaches, such as the time-dependent Hartree-Fock (TDHF) approximation and time-dependent density functional theory (TDDFT), are essentially single-configurational schemes. TDHF is by construction incapable of fully accounting for the excited character of the electronic states involved in many physical processes of interest; TDDFT, although exact in principle, is limited by the currently available exchange-correlation functionals. On the other hand, multiconfigurational methods, such as the multiconfigurational time-dependent Hartree-Fock (MCTDHF) approach, provide an accurate description of the excited states and can be systematically improved. However, the computational cost becomes prohibitive as the number of degrees of freedom increases, and thus, at present, the MCTDHF method is only practical for few-electron systems. In this work, we propose an alternative approach which effectively establishes a compromise between efficiency and accuracy, by retaining the smallest possible number of configurations that catches the essential features of the electronic wavefunction. Based on a time-dependent variational principle, we derive the MCTDHF working equation for a multiconfigurational expansion with fixed coefficients and specialise to the case of general open-shell states, which are relevant for many physical processes of interest.

A Hartree-Fock program for atomic structure calculations

International Nuclear Information System (INIS)

Mitroy, J.

1999-01-01

The Hartree-Fock equations for a general open shell atom are described. The matrix equations that result when the single particle orbitals are written in terms of a linear combination of analytic basis functions are derived. Attention is paid to the complexities that occur when open shells are present. The specifics of a working FORTRAN program which is available for public use are described. The program has the flexibility to handle either Slater-type orbitals or Gaussian-type orbitals. It can be obtained over the internet at http://lacebark.ntu.edu.au/j_mitroy/research/atomic.htm Copyright (1999) CSIRO Australia

Method of renormalization potential for one model of Hartree-Fock-Slater type

CERN Document Server

Zasorin, Y V

2002-01-01

A new method of the potential renormalization for the quasiclassical model of the Hartree-Fock-Slater real potential is proposed. The method makes it possible to easily construct the wave functions and contrary to the majority od similar methods it does not require the knowledge of the real-type potential

Superdeformed bands of odd nuclei in A=190 region in the quasiparticle picture

International Nuclear Information System (INIS)

Terasaki, J.; Flocard, H.; Heenen, P.H.; Bonche, P.

1996-07-01

Properties of the superdeformed (SD) bands of 195 Pb and 193 Hg have been studied by the cranked Hartree-Fock-Bogoliubov method. The calculations reproduce the flat behavior of the dynamical moment of inertia of two of the SD bands of 195 Pb measured recently. Possible configuration assignments for the observed bands 3 and 4 of 195 Pb are discussed. The two interacting SD bands of 193 Hg have also been calculated. The analysis confirms the superiority of a density-dependent pairing force over a seniority pairing interaction. (author)

Condensation of bosons with Rashba-Dresselhaus spin-orbit coupling

International Nuclear Information System (INIS)

Baym, Gordon; Ozawa, Tomoki

2014-01-01

Cold atomic Bose-Einstein systems in the presence of simulated Rashba- Dresselhaus spin-orbit coupling exhibit novel physical features. With pure in-plane Rashba coupling the system is predicted in Bogoliubov-Hartree-Fock to have a stable Bose condensate below a critical temperature, even though the effective density of states is two-dimensional. In addition the system has a normal state at all temperatures. We review here the new physics when the system has such spin-orbit coupling, and discuss the nature of the finite temperature condensation phase transition from the normal to condensed phases.

Microscopic structure of superdeformed states in Th, U, Pu and Cm isotopes with Gogny force

International Nuclear Information System (INIS)

Girod, M.; Delaroche, J.P.; Romain, P.; Libert, J.

2002-01-01

The structure properties of the even-even nuclei 226, 228, 230, 232, 234 Th, 230, 232, 234, 236, 238, 240 U, 240, 242, 244, 246 Pu, and 242, 244, 246, 248 Cm have been investigated at normal and superdeformed shapes in microscopic mean-field calculations based on Gogny force. Collective levels are predicted from constrained Hartree-Fock-Bogoliubov and configuration mixing calculations. Two quasiparticle states are also predicted from blocking calculations for neutron and proton configurations. Predictions are shown and compared with experimental data at superdeformed shapes. (orig.)

Microscopic analysis of angular momentum projected HFB-states in terms of interacting bosons

International Nuclear Information System (INIS)

Ring, P.; Pannert, W.

1984-12-01

Angular momentum- and number-projected Hartree-Fock-Bogoliubov (HFB) wavefunctions for transitional and deformed Rare Earth nuclei are analyzed in terms of Fermion pairs coupled to angular momenta L = 0(S), 2(D), 4(G), ... The Fermion space is truncated to contain only S-D or S-D-G pairs. The variation is carried out before and after angular momentum projection and with different truncations. The influence of the truncation on physical quantities such as moments of inertia, quadrupole moments or pair transfer matrix elements is discussed. 21 references

Angular momentum fuctuation energy in the cranking model

International Nuclear Information System (INIS)

Goodman, A.L.

1979-01-01

Angular momentum is approximately projected from Hartree-Fock-Bogoliubov cranked (HFBC) wave functions. At each J the projected energy is Esub(proj)approximately Esub(HFBC). The spin-dependent fluctuation ΔJ includes contributions from Jsub(y) and Jsub(z) as well as Jsub(x). There are no correlations in the three angular momentum components. Projected energies are calculated for 168 170 Yb and 174 Hf. When compared to experimental energies, the projected spectra are less compressed than the HFBC spectra. At low spins the projected and experimental energies are in good agreement. (Aut.)

Relativistic mean field calculations in neutron-rich nuclei

Energy Technology Data Exchange (ETDEWEB)

Gangopadhyay, G.; Bhattacharya, Madhubrata [Department of Physics, University of Calcutta, 92 Acharya Prafulla Chandra Road, Kolkata 700 009 (India); Roy, Subinit [Saha Institute of Nuclear Physics, Block AF, Sector 1, Kolkata- 700 064 (India)

2014-08-14

Relativistic mean field calculations have been employed to study neutron rich nuclei. The Lagrange's equations have been solved in the co-ordinate space. The effect of the continuum has been effectively taken into account through the method of resonant continuum. It is found that BCS approximation performs as well as a more involved Relativistic Continuum Hartree Bogoliubov approach. Calculations reveal the possibility of modification of magic numbers in neutron rich nuclei. Calculation for low energy proton scattering cross sections shows that the present approach reproduces the density in very light neutron rich nuclei.

Relativity and pseudopotentials in the Hartree-Fock-Slater method

International Nuclear Information System (INIS)

Snijders, J.G.

1979-01-01

The methodological problems involved in electronic structure determinations of compounds containing heavy elements by the Hartree-Fock-Slater scheme are investigated. It is shown that the effect of the inner electrons can be simulated by a so called pseudopotential, so that only the valence electrons have to be treated explicitly which constitutes a considerable reduction of computation time. It is further shown that a pseudopotential calculation is able to achieve an accuracy that is comparable to the results of a calculation including the core. (Auth.)

Open-ended response theory with polarizable embedding

DEFF Research Database (Denmark)

Steindal, Arnfinn Hykkerud; Beerepoot, Maarten T P; Ringholm, Magnus

2016-01-01

We present the theory and implementation of an open-ended framework for electric response properties at the level of Hartree-Fock and Kohn-Sham density functional theory that includes effects from the molecular environment modeled by the polarizable embedding (PE) model. With this new state......-of-the-art multiscale functionality, electric response properties to any order can be calculated for molecules embedded in polarizable atomistic molecular environments ranging from solvents to complex heterogeneous macromolecules such as proteins. In addition, environmental effects on multiphoton absorption (MPA...

Self-Attractive Hartree Decomposition: Partitioning Electron Density into Smooth Localized Fragments.

Science.gov (United States)

Zhu, Tianyu; de Silva, Piotr; Van Voorhis, Troy

2018-01-09

Chemical bonding plays a central role in the description and understanding of chemistry. Many methods have been proposed to extract information about bonding from quantum chemical calculations, the majority of them resorting to molecular orbitals as basic descriptors. Here, we present a method called self-attractive Hartree (SAH) decomposition to unravel pairs of electrons directly from the electron density, which unlike molecular orbitals is a well-defined observable that can be accessed experimentally. The key idea is to partition the density into a sum of one-electron fragments that simultaneously maximize the self-repulsion and maintain regular shapes. This leads to a set of rather unusual equations in which every electron experiences self-attractive Hartree potential in addition to an external potential common for all the electrons. The resulting symmetry breaking and localization are surprisingly consistent with chemical intuition. SAH decomposition is also shown to be effective in visualization of single/multiple bonds, lone pairs, and unusual bonds due to the smooth nature of fragment densities. Furthermore, we demonstrate that it can be used to identify specific chemical bonds in molecular complexes and provides a simple and accurate electrostatic model of hydrogen bonding.

Microscopic Theory of Fission

International Nuclear Information System (INIS)

Younes, W; Gogny, D

2008-01-01

In recent years, the microscopic method has been applied to the notoriously difficult problem of nuclear fission with unprecedented success. In this paper, we discuss some of the achievements and promise of the microscopic method, as embodied in the Hartree-Fock method using the Gogny finite-range effective interaction, and beyond-mean-field extensions to the theory. The nascent program to describe induced fission observables using this approach at the Lawrence Livermore National Laboratory is presented

A Hartree-Fock-Slater-Boltzmann-Saha method for detailed atomic structure and equation of state of plasmas

International Nuclear Information System (INIS)

Jiang Minhao; Meng Xujun

2005-01-01

The effect of the free electron background in plasmas is introduced in Hartree-Fock-Slater self-consistent field atomic model to correct the single electron energies for each electron configuration, and to provide accurate atomic data for Boltzmann-Saha equation. In the iteration process chemical potential is adjusted to change the free electron background to satisfy simultaneously the conservation of the free electrons in Saha equation as well as in Hartree-Fock-Slater self-consistent field atomic model. As examples the equations of state of the carbon and aluminum plasmas are calculated to show the applicability of this method. (authors)

Static and kinematic formulation of planar reciprocal assemblies

DEFF Research Database (Denmark)

Parigi, Dario; Sassone, Mario; Kirkegaard, Poul Henning

2014-01-01

Planar reciprocal frames are two dimensional structures formed by elements joined together according to the principle of structural reciprocity. In this paper a rigorous formulation of the static and kinematic problem is proposed and developed extending the theory of pin-jointed assemblies....... This formulation is used to evaluate the static and kinematic determinacy of reciprocal assemblies from the properties of their equilibrium and kinematic matrices...

Possible effect of static surface disorder on diffractive scattering of H2 from Ru(0001): Comparison between theory and experiment.

Science.gov (United States)

Kroes, G J; Wijzenbroek, Mark; Manson, J R

2017-12-28

Specific features of diffractive scattering of H 2 from metal surfaces can serve as fingerprints of the reactivity of the metal towards H 2 , and in principle theory-experiment comparisons for molecular diffraction can help with the validation of semi-empirical functionals fitted to experiments of sticking of H 2 on metals. However, a recent comparison of calculated and Debye-Waller (DW) extrapolated experimental diffraction probabilities, in which the theory was done on the basis of a potential energy surface (PES) accurately describing sticking to Ru(0001), showed substantial discrepancies, with theoretical and experimental probabilities differing by factors of 2 and 3. We demonstrate that assuming a particular amount of random static disorder to be present in the positions of the surface atoms, which can be characterized through a single parameter, removes most of the discrepancies between experiment and theory. Further improvement might be achievable by improving the accuracy of the DW extrapolation, the model of the H 2 rotational state distribution in the experimental beams, and by fine-tuning the PES. However, the question of whether the DW model is applicable to attenuation of diffractive scattering in the presence of a sizable van der Waals well (depth ≈ 50 meV) should also receive attention, in addition to the question of whether the amount of static surface disorder effectively assumed in the modeling by us could have been present in the experiments.

Decomposition of the configuration-interaction coefficients in the multiconfiguration time-dependent Hartree-Fock method

Energy Technology Data Exchange (ETDEWEB)

Lötstedt, Erik, E-mail: lotstedt@chem.s.u-tokyo.ac.jp; Kato, Tsuyoshi; Yamanouchi, Kaoru [Department of Chemistry, School of Science, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033 (Japan)

2016-04-21

An approximate implementation of the multiconfiguration time-dependent Hartree-Fock method is proposed, in which the matrix of configuration-interaction coefficients is decomposed into a product of matrices of smaller dimension. The applicability of this method in which all the configurations are kept in the expansion of the wave function, while the configuration-interaction coefficients are approximately calculated, is discussed by showing the results on three model systems: a one-dimensional model of a beryllium atom, a one-dimensional model of a carbon atom, and a one-dimensional model of a chain of four hydrogen atoms. The time-dependent electronic dynamics induced by a few-cycle, long-wavelength laser pulse is found to be well described at a lower computational cost compared to the standard multiconfiguration time-dependent Hartree-Fock treatment. Drawbacks of the method are also discussed.

Unified symmetry-breaking theory of Bose-Einstein condensation in superfluids

International Nuclear Information System (INIS)

Olinto, A.C.

1991-01-01

The usual symmetry-breaking procedures for Bose condensed systems, namely, the Bogoliubov prescription, the symmetry-breaking term added to the Hamiltonian, and the canonical shift transformation are unified into a single formalism. By taking into account the condensate reservoir as a source and sink of excited particles, exact Ward identities are solved in the shielded-potential approximation. A relationship between the condensate density n 0 and the superfluid density n S is obtained in closed form. It is shown that the Bogoliubov prescription yields n 0 congruent n S and nU 0 much-lt |μ|, where n is the total density, U 0 the interaction constant, and μ the chemical potential. On the other hand, for the canonical shift transformation one has n 0 much-lt n S and nU 0 much-gt |μ|. The latter, applied to superfluid 4 He at saturated vapor pressure, gives excellent agreement between theory and experiment, without any adjustable parameter. The condensate density turns out to be strongly dependent on pressure as observed experimentally. The formalism provides in a natural way a consistent description of Bose systems in arbitrary D-dimensional space

Gyromagnetic factors for high spin states in the actinides

International Nuclear Information System (INIS)

Ring, P.

1984-01-01

The cranked Hartree-Fock-Bogoliubov theory was used for a systematic investigation of gyromagnetic factors in the yrast states of even-even actinide nuclei. The theory used was the most simplified version with fixed deformation and gap parameters, that is, so-called rotating shell model. The gyromagnetic factor g and the contribution gsub(p) and gsub(n) were obtained for a large number of nuclei in the actinide region. The aligned angular momenta for protons and for neutrons are shown in the same actinide region. The general behaviour of g-factor was able to be understood in terms of simple rules: (i) For fixed proton number, neutron alignment becomes more difficult with increasing the neutron number, and vice versa. (ii) A sudden neutron alignment was observed for N=140 and N=146, and a sudden proton alignment was also observed for Z=94. The alignment between these critical numbers was smooth. The pattern obtained for the values of the aligned angular momentum was clearly reflected to the g-factor, and it provided an excellent tool to study the structure of level in the high spin region. (Asami, T.)

Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost

Science.gov (United States)

Bajaj, Akash; Janet, Jon Paul; Kulik, Heather J.

2017-11-01

The flat-plane condition is the union of two exact constraints in electronic structure theory: (i) energetic piecewise linearity with fractional electron removal or addition and (ii) invariant energetics with change in electron spin in a half filled orbital. Semi-local density functional theory (DFT) fails to recover the flat plane, exhibiting convex fractional charge errors (FCE) and concave fractional spin errors (FSE) that are related to delocalization and static correlation errors. We previously showed that DFT+U eliminates FCE but now demonstrate that, like other widely employed corrections (i.e., Hartree-Fock exchange), it worsens FSE. To find an alternative strategy, we examine the shape of semi-local DFT deviations from the exact flat plane and we find this shape to be remarkably consistent across ions and molecules. We introduce the judiciously modified DFT (jmDFT) approach, wherein corrections are constructed from few-parameter, low-order functional forms that fit the shape of semi-local DFT errors. We select one such physically intuitive form and incorporate it self-consistently to correct semi-local DFT. We demonstrate on model systems that jmDFT represents the first easy-to-implement, no-overhead approach to recovering the flat plane from semi-local DFT.

Further explorations of Skyrme-Hartree-Fock-Bogoliubov mass formulas. VIII. Role of Coulomb exchange

International Nuclear Information System (INIS)

Goriely, S.; Pearson, J. M.

2008-01-01

Following suggestions that the energy associated with Coulomb correlations and a possible charge-symmetry breaking of nuclear forces might largely cancel the Coulomb-exchange term, we refit the HFB-14 mass model without the Coulomb-exchange term to essentially all the mass data. The resulting mass model, HFB-15, gives a better fit to the 2149 mass data, σ rms falling from 0.729 to 0.678 MeV. The improvement in the energy differences between mirror nuclei is particularly striking: the Nolen-Schiffer anomaly, which is strong for HFB-14, is essentially eliminated. As for the extrapolation to highly neutron-rich nuclei, the HFB-15 model differs significantly from HFB-14, with up to 15 MeV less binding being predicted. However, the differences in the predicted values of differential quantities such as the neutron-separation energies, β-decay energies and fission barriers are very much smaller

MaxEnt-Based Ecological Theory: A Template for Integrated Catchment Theory

Science.gov (United States)

Harte, J.

2017-12-01

The maximum information entropy procedure (MaxEnt) is both a powerful tool for inferring least-biased probability distributions from limited data and a framework for the construction of complex systems theory. The maximum entropy theory of ecology (METE) describes remarkably well widely observed patterns in the distribution, abundance and energetics of individuals and taxa in relatively static ecosystems. An extension to ecosystems undergoing change in response to disturbance or natural succession (DynaMETE) is in progress. I describe the structure of both the static and the dynamic theory and show a range of comparisons with census data. I then propose a generalization of the MaxEnt approach that could provide a framework for a predictive theory of both static and dynamic, fully-coupled, eco-socio-hydrological catchment systems.

Time dependent density matrix theory and effective interaction

Energy Technology Data Exchange (ETDEWEB)

Tohyama, Mitsuru [Kyorin Univ., Mitaka, Tokyo (Japan). School of Medicine

1998-07-01

A correlated ground state of {sup 16}O and an E2 giant resonance built on it are calculated using an extended version of the time-dependent Hartree-Fock theory called the time-dependent density-matrix theory (TDDM). The Skyrme force is used in the calculation of both a mean field and two-body correlations. It is found that TDDM gives reasonable ground-state correlations and a large spreading width of the E2 giant resonance when single-particle states in the continuum are treated appropriately. (author)

Static magnetotherapy for the treatment of insomnia.

Science.gov (United States)

Shieh, Yao Y; Tsai, Fong Y

2008-01-01

Magnets have been used for centuries to treat a number of physical disorders. The vast majority of research, however, on static magnet therapy for insomnia has been confined to the auricular type of therapy, with publications limited to Chinese journals. Most of these studies have depended on the subjective self-assessment of participants rather than objective scientific measurements. In this study, the authors report the positive preliminary results of insomnia treatment using pillows with embedded magnets, magnetic insoles and TriPhase bracelets. The analysis is based on objective actigraphic and polysomnographic data. A theory of accelerated transition from wakefulness to sleep is proposed to explain the process of insomnia relief through low-strength static magnetic fields. Analysis by functional Magnetic Resonance Imaging (fMRI) is used to further investigate the theory.

Unified nano-mechanics based probabilistic theory of quasibrittle and brittle structures: I. Strength, static crack growth, lifetime and scaling

Science.gov (United States)

Le, Jia-Liang; Bažant, Zdeněk P.; Bazant, Martin Z.

2011-07-01

Engineering structures must be designed for an extremely low failure probability such as 10 -6, which is beyond the means of direct verification by histogram testing. This is not a problem for brittle or ductile materials because the type of probability distribution of structural strength is fixed and known, making it possible to predict the tail probabilities from the mean and variance. It is a problem, though, for quasibrittle materials for which the type of strength distribution transitions from Gaussian to Weibullian as the structure size increases. These are heterogeneous materials with brittle constituents, characterized by material inhomogeneities that are not negligible compared to the structure size. Examples include concrete, fiber composites, coarse-grained or toughened ceramics, rocks, sea ice, rigid foams and bone, as well as many materials used in nano- and microscale devices. This study presents a unified theory of strength and lifetime for such materials, based on activation energy controlled random jumps of the nano-crack front, and on the nano-macro multiscale transition of tail probabilities. Part I of this study deals with the case of monotonic and sustained (or creep) loading, and Part II with fatigue (or cyclic) loading. On the scale of the representative volume element of material, the probability distribution of strength has a Gaussian core onto which a remote Weibull tail is grafted at failure probability of the order of 10 -3. With increasing structure size, the Weibull tail penetrates into the Gaussian core. The probability distribution of static (creep) lifetime is related to the strength distribution by the power law for the static crack growth rate, for which a physical justification is given. The present theory yields a simple relation between the exponent of this law and the Weibull moduli for strength and lifetime. The benefit is that the lifetime distribution can be predicted from short-time tests of the mean size effect on

Transferability and accuracy by combining dispersionless density functional and incremental post-Hartree-Fock theories: Noble gases adsorption on coronene/graphene/graphite surfaces

Energy Technology Data Exchange (ETDEWEB)

Lara-Castells, María Pilar de, E-mail: Pilar.deLara.Castells@csic.es; Bartolomei, Massimiliano [Instituto de Física Fundamental (C.S.I.C.), Serrano 123, E-28006 Madrid (Spain); Mitrushchenkov, Alexander O. [Laboratoire Modélisation et Simulation Multi Echelle, Université Paris-Est, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée (France); Stoll, Hermann [Institut für Theoretische Chemie, Universität Stuttgart, D-70550 Stuttgart (Germany)

2015-11-21

The accuracy and transferability of the electronic structure approach combining dispersionless density functional theory (DFT) [K. Pernal et al., Phys. Rev. Lett. 103, 263201 (2009)] with the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)], are validated for the interaction between the noble-gas Ne, Ar, Kr, and Xe atoms and coronene/graphene/graphite surfaces. This approach uses the method of increments for surface cluster models to extract intermonomer dispersion-like (2- and 3-body) correlation terms at coupled cluster singles and doubles and perturbative triples level, while periodic dispersionless density functionals calculations are performed to estimate the sum of Hartree-Fock and intramonomer correlation contributions. Dispersion energy contributions are also obtained using DFT-based symmetry-adapted perturbation theory [SAPT(DFT)]. An analysis of the structure of the X/surface (X = Ne, Ar, Kr, and Xe) interaction energies shows the excellent transferability properties of the leading intermonomer correlation contributions across the sequence of noble-gas atoms, which are also discussed using the Drude oscillator model. We further compare these results with van der Waals-(vdW)-corrected DFT-based approaches. As a test of accuracy, the energies of the low-lying nuclear bound states supported by the laterally averaged X/graphite potentials (X = {sup 3}He, {sup 4}He, Ne, Ar, Kr, and Xe) are calculated and compared with the best estimations from experimental measurements and an atom-bond potential model using the ab initio-assisted fine-tuning of semiempirical parameters. The bound-state energies determined differ by less than 6–7 meV (6%) from the atom-bond potential model. The crucial importance of including incremental 3-body dispersion-type terms is clearly demonstrated, showing that the SAPT(DFT) approach effectively account for these terms. With the deviations from the best experimental-based estimations smaller than 2.3 meV (1.9%), the

The special theory of Brownian relativity: equivalence principle for dynamic and static random paths and uncertainty relation for diffusion.

Science.gov (United States)

Mezzasalma, Stefano A

2007-03-15

The theoretical basis of a recent theory of Brownian relativity for polymer solutions is deepened and reexamined. After the problem of relative diffusion in polymer solutions is addressed, its two postulates are formulated in all generality. The former builds a statistical equivalence between (uncorrelated) timelike and shapelike reference frames, that is, among dynamical trajectories of liquid molecules and static configurations of polymer chains. The latter defines the "diffusive horizon" as the invariant quantity to work with in the special version of the theory. Particularly, the concept of universality in polymer physics corresponds in Brownian relativity to that of covariance in the Einstein formulation. Here, a "universal" law consists of a privileged observation, performed from the laboratory rest frame and agreeing with any diffusive reference system. From the joint lack of covariance and simultaneity implied by the Brownian Lorentz-Poincaré transforms, a relative uncertainty arises, in a certain analogy with quantum mechanics. It is driven by the difference between local diffusion coefficients in the liquid solution. The same transformation class can be used to infer Fick's second law of diffusion, playing here the role of a gauge invariance preserving covariance of the spacetime increments. An overall, noteworthy conclusion emerging from this view concerns the statistics of (i) static macromolecular configurations and (ii) the motion of liquid molecules, which would be much more related than expected.

Microscopic theory of dynamical subspace for large amplitude collective motion

International Nuclear Information System (INIS)

Sakata, Fumihiko; Marumori, Toshio; Ogura, Masanori.

1986-01-01

A full quantum theory appropriate for describing large amplitude collective motion is proposed by exploiting the basic idea of the semi-classical theory so far developed within the time-depedent Hartree-Fock theory. A central problem of the quantum theory is how to determine an optimal representation called a dynamical representation specific for the collective subspace where the large amplitude collective motion is replicated as precisely as possible. As an extension of the semi-classical theory where the concept of an approximate integral surface played an important role, the collective subspace is properly characterized by introducing a concept of an approximate invariant subspace of the Hamiltonian. (author)

Static solitons in more than one dimension

International Nuclear Information System (INIS)

O'Raifeartaigh, L.

1978-01-01

The most important development of the last decade in particle physics and field theory has undoubtedly been the advent of hidden-symmetric gauge theories. One of the more interesting by-products of this development has been the discovery that hidden-symmetric gauge theories admit static solutions to the field equations which are regular everywhere and for which the energy is finite. Such solutions will be called solitons. The hidden-symmetric gauge solutions exist for n space dimensions, where 1 [de

Toroidal Superheavy Nuclei in Skyrme-Hartree-Fock Approach

International Nuclear Information System (INIS)

Staszczak, A.; Wong, Cheuk-Yin

2009-01-01

Within the self-consistent constraint Skyrme-Hartree-Fock+BCS model (SHF+BCS), we found equilibrium toroidal nuclear density distributions in the region of superheavy elements. For nuclei with a sufficient oblate deformation (Q 20 < -200 b), it becomes energetically favorable to change the genus of nuclear surface from 0 to 1, i.e., to switch the shape from a biconcave disc to a torus. The energy of the toroidal (genus=1) SHF+BCS solution relative to the compact (genus=0) ground state energy is strongly dependent both on the atomic number Z and the mass number A. We discuss the region of Z and A where the toroidal SHF+BCS total energy begins to be a global minimum

Orbital and total atomic momentum expectation values with Roothaan-Hartree-Fock wave functions

International Nuclear Information System (INIS)

De La Vega, J.M.G.; Miguel, B.

1993-01-01

Orbital and total momentum expectation values are computed using the Roothaan-Hartree-Fock wave functions of Clementi and Roetti. These values are calculated analytically and may be used to study the quality of basis sets. Tabulations for ground and excited states of atoms from Z = 2 to Z = 54 are presented. 23 refs., 1 tab

Available states and available space: Static properties that predict dynamics of confined fluids

OpenAIRE

Goel, Gaurav; Krekelberg, William P.; Pond, Mark J.; Mittal, Jeetain; Shen, Vincent K.; Errington, Jeffrey R.; Truskett, Thomas M.

2009-01-01

Although density functional theory provides reliable predictions for the static properties of simple fluids under confinement, a theory of comparative accuracy for the transport coefficients has yet to emerge. Nonetheless, there is evidence that knowledge of how confinement modifies static behavior can aid in forecasting dynamics. Specifically, molecular simulation studies have shown that the relationship between excess entropy and self diffusivity of a bulk equilibrium fluid changes only mod...

Vortex formation in a rotating two-component Fermi gas

Energy Technology Data Exchange (ETDEWEB)

Warringa, Harmen J.; Sedrakian, Armen [Institut fuer Theoretische Physik, Goethe-Universitaet Frankfurt am Main, Max-von-Laue-Strasse 1, D-60438 Frankfurt am Main (Germany)

2011-08-15

A two-component Fermi gas with attractive s-wave interactions forms a superfluid at low temperatures. When this gas is confined in a rotating trap, fermions can unpair at the edges of the gas and vortices can arise beyond certain critical rotation frequencies. We compute these critical rotation frequencies and construct the phase diagram in the plane of scattering length and rotation frequency for different total numbers of particles. We work at zero temperature and consider a cylindrically symmetric harmonic trapping potential. The calculations are performed in the Hartree-Fock-Bogoliubov approximation which implies that our results are quantitatively reliable for weak interactions.

Shape mixing dynamics in the low-lying states of proton-rich Kr isotopes

International Nuclear Information System (INIS)

Sato, Koichi; Hinohara, Nobuo

2011-01-01

We study the oblate-prolate shape mixing in the low-lying states of proton-rich Kr isotopes using the five-dimensional quadrupole collective Hamiltonian. The collective Hamiltonian is derived microscopically by means of the CHFB (constrained Hartree-Fock-Bogoliubov) + Local QRPA (quasiparticle random phase approximation) method, which we have developed recently on the basis of the adiabatic self-consistent collective coordinate method. The results of the numerical calculation show the importance of large-amplitude collective vibrations in the triaxial shape degree of freedom and rotational effects on the oblate-prolate shape mixing dynamics in the low-lying states of these isotopes.

Comparison of various HFB overlap formulae

International Nuclear Information System (INIS)

Oi, M.

2015-01-01

The nuclear many-body approach beyond the mean-field approximation demands overlap calculations of different many-body states. Norm overlaps between two different Hartree-Fock-Bogoliubov states can be calculated by means of the Onishi formula. However, the formula leaves the sign of the norm overlap undetermined. Several approaches have been proposed by Hara-Hayashi-Ring, Neergård-Wüst, and Robledo. In the present paper, the Neergård-Wüst formula is examined whether it is applicable to practical numerical calculations, although the formula was dismissed by many nuclear theoreticians so far for unknown reasons

Low-energy coupling of individual and collective degrees of freedom: a general microscopic approach

International Nuclear Information System (INIS)

Quentin, P.; Meyer, M.

1988-01-01

A general microscopic approach of low energy coupling of individual and collective degrees of freedom is presented. The ingredients of a Bohr-Mottelson unified model description are determined consistently from the Skyrme SIII effective interaction, through the adiabatic limit of the time-dependent Hartree-Fock-Bogoliubov approximation. Three specific aspects will be mostly developed: i) the effect of pairing correlations on adiabatic mass parameters and collective dynamics; ii) a consistent coupling of collective and individual degrees of freedom to describe odd nuclei; iii) a study of spectroscopic data in odd-odd nuclei as a test of effective nucleon-nucleon interactions. (author)

Static Typing for Object-Oriented Programming

DEFF Research Database (Denmark)

Schwartzbach, Michael Ignatieff; Palsberg, Jens

1994-01-01

We develop a theory of statically typed object-oriented languages. It represents classes as labeled, regular trees, types as finit sets of classes , and sub-classing as a partial order on trees. We show that our sub-classing order strictly generalizes inheritance, and that a novel genericity mech...

Non-ergodicity transition and multiple glasses in binary mixtures: on the accuracy of the input static structure in the mode coupling theory

International Nuclear Information System (INIS)

Tchangnwa Nya, F; Ayadim, A; Germain, Ph; Amokrane, S

2012-01-01

We examine the question of the accuracy of the static correlation functions used as input in the mode coupling theory (MCT) of non-ergodic states in binary mixtures. We first consider hard-sphere mixtures and compute the static pair structure from the Ornstein-Zernike equations with the Percus-Yevick closure and more accurate ones that use bridge functions deduced from Rosenfeld’s fundamental measures functional. The corresponding MCT predictions for the non-ergodicity lines and the transitions between multiple glassy states are determined from the long-time limit of the density autocorrelation functions. We find that while the non-ergodicity transition line is not very sensitive to the input static structure, up to diameter ratios D 2 /D 1 = 10, quantitative differences exist for the transitions between different glasses. The discrepancies with the more accurate closures become even qualitative for sufficiently asymmetric mixtures. They are correlated with the incorrect behavior of the PY structure at high size asymmetry. From the example of ultra-soft potential it is argued that this issue is of general relevance beyond the hard-sphere model. (paper)

Theory of elementary excitations in unstable Bose-Einstein condensates and the instability of sonic horizons

International Nuclear Information System (INIS)

Leonhardt, U.; Kiss, T.; Oehberg, P.

2003-01-01

Like classical fluids, quantum gases may suffer from hydrodynamic instabilities. Our paper develops a quantum version of the classical stability analysis in fluids, the Bogoliubov theory of elementary excitations in unstable Bose-Einstein condensates. In unstable condensates the excitation modes have complex frequencies. We derive the normalization conditions for unstable modes such that they can serve in a mode decomposition of the noncondensed component. Furthermore, we develop approximative techniques to determine the spectrum and the mode functions. Finally, we apply our theory to sonic horizons - sonic black and white holes. For sonic white holes the spectrum of unstable modes turns out to be intrinsically discrete, whereas black holes may be stable

Use of combined Hartree–Fock–Roothaan theory in evaluation of ...

Indian Academy of Sciences (India)

3d. 1 and Cr. +. [Ar]4s. 0. 3d. 5 configurations using NISTO in the CHFR method. To demonstrate the efficiency of NISTO, all the calculations were performed within the minimal basis-sets framework. The computational method is described in the next section. Hartree atomic units are used throughout this work. 2. Theory and ...

Hartree-Fock calculation of nuclear binding energy of sodium isotopes

International Nuclear Information System (INIS)

Campi, X.; Flocard, H.

1975-01-01

Mass spectrometer measurements of the neutron rich sodium isotopes show a sudden increase at 31 Na in the values of the two neutron separation energies. The spherical shell model naturally predicts a sudden decrease at 32 Na after the N=20 shell closure. It is proposed that the explanation for this disagreement lies in the fact that sodium isotopes in this mass region are strongly deformed due to the filling of negative parity orbitals from the 1f(7/2) shell. Hartree-Fock calculations are presented in support of this conjecture [fr

Molecular orbital theory. Spinor representation

International Nuclear Information System (INIS)

Aono, Shigeyuki

2003-01-01

The algebra representing electron is spinor. The many electron problem is investigated with the Nambu 2x2 spinor. Operators then are expressed 2x2 matrices. The electron-electron interaction is decomposed into couplings between various electron densities by using the Pauli spin matrices. The diagonal ones of them refer to the direct and exchange interactions and the off-diagonal terms to those for superconducting. The Roothaan theory is rewritten. The approximation beyond the Hartree-Fock is discussed. (author)

Study of static properties of magnetron-type space charges

International Nuclear Information System (INIS)

Delcroix, Jean-Loup

1953-01-01

This research thesis reports an in-depth analysis of physical properties of static regimes to address the issue of space charges. This theoretical study of the Hull magnetron is followed by the description of experiments on the Hull magnetron which highlight transitions between the different regimes. Then, another theoretical approach aims at generalising the magnetron theory, based on other types of magnetron theory (general equations of magnetron-type space charges, inverted Hull magnetron theory, circular field magnetron theory)

Gauge-invariant variational methods for Hamiltonian lattice gauge theories

International Nuclear Information System (INIS)

Horn, D.; Weinstein, M.

1982-01-01

This paper develops variational methods for calculating the ground-state and excited-state spectrum of Hamiltonian lattice gauge theories defined in the A 0 = 0 gauge. The scheme introduced in this paper has the advantage of allowing one to convert more familiar tools such as mean-field, Hartree-Fock, and real-space renormalization-group approximation, which are by their very nature gauge-noninvariant methods, into fully gauge-invariant techniques. We show that these methods apply in the same way to both Abelian and non-Abelian theories, and that they are at least powerful enough to describe correctly the physics of periodic quantum electrodynamics (PQED) in (2+1) and (3+1) space-time dimensions. This paper formulates the problem for both Abelian and non-Abelian theories and shows how to reduce the Rayleigh-Ritz problem to that of computing the partition function of a classical spin system. We discuss the evaluation of the effective spin problem which one derives the PQED and then discuss ways of carrying out the evaluation of the partition function for the system equivalent to a non-Abelian theory. The explicit form of the effective partition function for the non-Abelian theory is derived, but because the evaluation of this function is considerably more complicated than the one derived in the Abelian theory no explicit evaluation of this function is presented. However, by comparing the gauge-projected Hartree-Fock wave function for PQED with that of the pure SU(2) gauge theory, we are able to show that extremely interesting differences emerge between these theories even at this simple level. We close with a discussion of fermions and a discussion of how one can extend these ideas to allow the computation of the glueball and hadron spectrum

Finite temperature effects in Bose-Einstein condensed dark matter halos

International Nuclear Information System (INIS)

Harko, Tiberiu; Madarassy, Enikö J.M.

2012-01-01

Once the critical temperature of a cosmological boson gas is less than the critical temperature, a Bose-Einstein Condensation process can always take place during the cosmic history of the universe. Zero temperature condensed dark matter can be described as a non-relativistic, Newtonian gravitational condensate, whose density and pressure are related by a barotropic equation of state, with barotropic index equal to one. In the present paper we analyze the effects of the finite dark matter temperature on the properties of the dark matter halos. We formulate the basic equations describing the finite temperature condensate, representing a generalized Gross-Pitaevskii equation that takes into account the presence of the thermal cloud. The static condensate and thermal cloud in thermodynamic equilibrium is analyzed in detail, by using the Hartree-Fock-Bogoliubov and Thomas-Fermi approximations. The condensed dark matter and thermal cloud density and mass profiles at finite temperatures are explicitly obtained. Our results show that when the temperature of the condensate and of the thermal cloud are much smaller than the critical Bose-Einstein transition temperature, the zero temperature density and mass profiles give an excellent description of the dark matter halos. However, finite temperature effects may play an important role in the early stages of the cosmological evolution of the dark matter condensates

Influence of the Dirac-Hartree-Fock starting potential on the parity-nonconserving electric-dipole-transition amplitudes in cesium and thallium

Science.gov (United States)

Perger, W. F.; Das, B. P.

1987-01-01

The parity-nonconserving electric-dipole-transition amplitudes for the 6s1/2-7s1/2 transition in cesium and the 6p1/2-7p1/2 transition in thallium have been calculated by the Dirac-Hartree-Fock method. The effects of using different Dirac-Hartree-Fock atomic core potentials are examined and the transition amplitudes for both the length and velocity gauges are given. It is found that the parity-nonconserving transition amplitudes exhibit a greater dependence on the starting potential for thallium than for cesium.

Acousto-exciton interaction in a gas of 2D indirect dipolar excitons in the presence of disorder

Energy Technology Data Exchange (ETDEWEB)

Kovalev, V. M.; Chaplik, A. V., E-mail: chaplik@isp.nsc.ru [Russian Academy of Sciences, Rzhanov Institute of Semiconductor Physics, Siberian Branch (Russian Federation)

2016-03-15

A theory for the linear and quadratic responses of a 2D gas of indirect dipolar excitons to an external surface acoustic wave perturbation in the presence of a static random potential is considered. The theory is constructed both for high temperatures, definitely greater than the exciton gas condensation temperature, and at zero temperature by taking into account the Bose–Einstein condensation effects. The particle Green functions, the density–density correlation function, and the quadratic response function are calculated by the “cross” diagram technique. The results obtained are used to calculate the absorption of Rayleigh surface waves and the acoustic exciton gas drag by a Rayleigh wave. The damping of Bogoliubov excitations in an exciton condensate due to theirs scattering by a random potential has also been determined.

Risk communication: Framing versus interdependence theory

International Nuclear Information System (INIS)

Lawless, W.F.; Burns, Chad W.

1992-01-01

Prospect theory has gained wide acceptance since its introduction by Kahneman and Tversky, especially where it has been applied extensively by DOE and others. But as conceived, it is a static process theory that may not apply to dynamic environments or dynamic processes; indeed, the recent extension to group situations by one of its authors modified the original conclusions. Although most social science research is static in nature, if prospect theory is to apply to human behavior, as the authors do with their sweeping generalizations about human irrationality, because behavior is dynamic and not static, then the challenge is to study prospect theory in a dynamic environment. This study will briefly review prospect and interdependence theories, representative evidence that distinguishes between the two theories, and the implications for DOE nuclear waste management. (author)

Landau levels from neutral Bogoliubov particles in two-dimensional nodal superconductors under strain and doping gradients

Science.gov (United States)

Nica, Emilian M.; Franz, Marcel

2018-02-01

Motivated by recent work on strain-induced pseudomagnetic fields in Dirac and Weyl semimetals, we analyze the possibility of analogous fields in two-dimensional nodal superconductors. We consider the prototypical case of a d -wave superconductor, a representative of the cuprate family, and find that the presence of weak, spatially varying strain leads to pseudomagnetic fields and Landau quantization of Bogoliubov quasiparticles in the low-energy sector. A similar effect is induced by the presence of generic, weak doping gradients. In contrast to genuine magnetic fields in superconductors, the strain- and doping-gradient-induced pseudomagnetic fields couple in a way that preserves time-reversal symmetry and is not subject to the screening associated with the Meissner effect. These effects can be probed by tuning weak applied supercurrents which lead to shifts in the energies of the Landau levels and hence to quantum oscillations in thermodynamic and transport quantities.

Photoabsorption in molecular nitrogen: A moment analysis of discrete-basis-set calculations in the static-exchange approximation

International Nuclear Information System (INIS)

Rescigno, T.N.; Bender, C.F.; McKoy, B.V.; Langhoff, P.W.

1978-01-01

Theoretical investigations of photoexcitation and ionization cross sections in molecular nitrogen are reported employing the recently devised Stieltjes--Tchebycheff moment-theory technique in the static-exchange approximation. The coupled-channel equations for photoabsorption are separated approximately by identifying the important physically distinct excitation processes associated with formation of the three lowest electronic states of the parent molecular ion. Approximate Rydberg series and pseudospectra of transition frequencies and oscillator strengths are constructed for the seven individual channel components identified using Hartree--Fock ionic core functions and normalizable Gaussian orbitals to describe the photoexcited and ejected electrons. Detailed comparisons of the theoretically determined discrete excitation series with available spectral data indicate general accord between the calculated and observed excitation frequencies and oscillator strengths, although there are some discrepancies and certain Rydberg series have apparently not yet been identified in the measured spectra. The total Stieltjes--Tchebycheff vertical photoionization cross section obtained from the discrete pseudospectra is in excellent agreement with recent electron--ion coincidence measurement of the cross section for parent--ion production from threshold to 50 eV excitation energy. Similarly, e calculated vertical partial cross sections for the production of the three lowest electronic states in the parent molecular ion are in excellent accord with the results of recent electron--electron coincidence and synchrotron--radiation branching ratio measurements. The origins of particularly intense resonancelike features in the discrete and continuum portions of the photoabsorption cross sections are discussed in terms of excitations into valencelike molecular orbitals

Limit behavior of mass critical Hartree minimization problems with steep potential wells

Science.gov (United States)

Guo, Yujin; Luo, Yong; Wang, Zhi-Qiang

2018-06-01

We consider minimizers of the following mass critical Hartree minimization problem: eλ(N ) ≔inf {u ∈H1(Rd ) , ‖u‖2 2=N } Eλ(u ) , where d ≥ 3, λ > 0, and the Hartree energy functional Eλ(u) is defined by Eλ(u ) ≔∫Rd|∇u (x ) |2d x +λ ∫Rdg (x ) u2(x ) d x -1/2 ∫Rd∫Rdu/2(x ) u2(y ) |x -y |2 d x d y . Here the steep potential g(x) satisfies 0 =g (0 ) =infRdg (x ) ≤g (x ) ≤1 and 1 -g (x ) ∈Ld/2(Rd ) . We prove that there exists a constant N* > 0, independent of λg(x), such that if N ≥ N*, then eλ(N) does not admit minimizers for any λ > 0; if 0 N N*, then there exists a constant λ*(N) > 0 such that eλ(N) admits minimizers for any λ > λ*(N) and eλ(N) does not admit minimizers for 0 N). For any given 0 N N*, the limit behavior of positive minimizers for eλ(N) is also studied as λ → ∞, where the mass concentrates at the bottom of g(x).

Diatomic interaction potential theory applications

CERN Document Server

Goodisman, Jerry

2013-01-01

Diatomic Interaction Potential Theory, Volume 2: Applications discusses the variety of applicable theoretical material and approaches in the calculations for diatomic systems in their ground states. The volume covers the descriptions and illustrations of modern calculations. Chapter I discusses the calculation of the interaction potential for large and small values of the internuclear distance R (separated and united atom limits). Chapter II covers the methods used for intermediate values of R, which in principle means any values of R. The Hartree-Fock and configuration interaction schemes des

Ab Initio periodic Hartree-Fock study of group IA cations in ANA-type zeolites

International Nuclear Information System (INIS)

Anchell, J.L.; White, J.C.; Thompson, M.R.; Hess, A.C.

1994-01-01

This study investigates the electronic structure of Group IA cations intercalated into zeolites with the analcime (ANA) framework using ab initio periodic Hartree-Fock theory. The purpose of the study is to gain a better understanding of the role played by electron-donating species in zeolites in general, with specific applications to materials that have been suggested as storage matrices for radioactive materials. The effect of the intercalated species (Na, K, Rb, and Cs) on the electronic structure of the zeolite is presented on the basis of an analysis of the total and projected density of states, Mulliken charges, and charge density differences. The results of those analyses indicate that, relative to a charge neutral atomic state, the Group IA species donate an electron to the zeolite lattice and interact most strongly with the s and p atomic states of oxygen as the species are moved through the lattice. In addition, estimates of the self-diffusion constants of Na, K, Rb, and Cs based upon a one-dimensional diffusion model parameterized from the ab initio total energy data will be presented. 24 refs., 8 figs., 4 tabs

Static Analysis of Laminated Composite Plate using New Higher Order Shear Deformation Plate Theory

Directory of Open Access Journals (Sweden)

Ibtehal Abbas Sadiq

2017-02-01

Full Text Available In the present work a theoretical analysis depending on the new higher order . element in shear deformation theory for simply supported cross-ply laminated plate is developed. The new displacement field of the middle surface expanded as a combination of exponential and trigonometric function of thickness coordinate with the transverse displacement taken to be constant through the thickness. The governing equations are derived using Hamilton’s principle and solved using Navier solution method to obtain the deflection and stresses under uniform sinusoidal load. The effect of many design parameters such as number of laminates, aspect ratio and thickness ratio on static behavior of the laminated composite plate has been studied. The modal of the present work has been verified by comparing the results of shape functions with that were obtained by other workers. Result shows the good agreement with 3D elasticity solution and that published by other researchers.

Quantum theory of dynamical collective subspace for large-amplitude collective motion

International Nuclear Information System (INIS)

Sakata, Fumihiko; Marumori, Toshio; Ogura, Masanori.

1986-03-01

By placing emphasis on conceptual correspondence to the ''classical'' theory which has been developed within the framework of the time-dependent Hartree-Fock theory, a full quantum theory appropriate for describing large-amplitude collective motion is proposed. A central problem of the quantum theory is how to determine an optimal representation called a dynamical representation; the representation is specific for the collective subspace where the large-amplitude collective motion is replicated as satisfactorily as possible. As an extension of the classical theory where the concept of an approximate integral surface plays an important role, the dynamical representation is properly characterized by introducing a concept of an approximate invariant subspace of the Hamiltonian. (author)

Static stars : Some mathematical curiosities

International Nuclear Information System (INIS)

Collins, C.B.

1977-01-01

The equations of structure of static Newtonian and general relativistic stars are investigated. By using Lie group theory, it is shown that, in each case, the condition that there should exist a simple ''homologous'' family of similar solutions necessitates precisely those equations of state for the stellar matter that are usually invoked by means of extraneous physical arguments. In the relativistic case, a diagram which depicts these families is drawn, using the qualitative theory of differential equations. This vividly exhibits the nature of the general solutions, and the exceptional character of the Misner--Zapolsky solution. This diagram is contrasted with similar ones obtained by Chandrasekhar in the Newtonian case

Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree-Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule.

Science.gov (United States)

Caffarel, Michel; Giner, Emmanuel; Scemama, Anthony; Ramírez-Solís, Alejandro

2014-12-09

We present a comparative study of the spatial distribution of the spin density of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wave function theory (WFT). A number of studies have shown that an accurate description of the electronic structure of the lowest-lying states of this molecule is particularly challenging due to the interplay between the strong dynamical correlation effects in the 3d shell and the delocalization of the 3d hole over the chlorine atoms. More generally, this problem is representative of the difficulties encountered when studying open-shell metal-containing molecular systems. Here, it is shown that qualitatively different results for the spin density distribution are obtained from the various quantum-mechanical approaches. At the DFT level, the spin density distribution is found to be very dependent on the functional employed. At the QMC level, Fixed-Node Diffusion Monte Carlo (FN-DMC) results are strongly dependent on the nodal structure of the trial wave function. Regarding wave function methods, most approaches not including a very high amount of dynamic correlation effects lead to a much too high localization of the spin density on the copper atom, in sharp contrast with DFT. To shed some light on these conflicting results Full CI-type (FCI) calculations using the 6-31G basis set and based on a selection process of the most important determinants, the so-called CIPSI approach (Configuration Interaction with Perturbative Selection done Iteratively) are performed. Quite remarkably, it is found that for this 63-electron molecule and a full CI space including about 10(18) determinants, the FCI limit can almost be reached. Putting all results together, a natural and coherent picture for the spin distribution is proposed.

Extremal static AdS black hole/CFT correspondence in gauged supergravities

International Nuclear Information System (INIS)

Lue, H.; Mei Jianwei; Pope, C.N.; Vazquez-Poritz, Justin F.

2009-01-01

A recently proposed holographic duality allows the Bekenstein-Hawking entropy of extremal rotating black holes to be calculated microscopically, by applying the Cardy formula to the two-dimensional chiral CFTs associated with certain reparameterisations of azimuthal angular coordinates in the solutions. The central charges are proportional to the angular momenta of the black hole, and so the method degenerates in the case of static (non-rotating) black holes. We show that the method can be extended to encompass such charged static extremal AdS black holes by using consistent Kaluza-Klein sphere reduction ansatze to lift them to exact solutions in the low-energy limits of string theory or M-theory, where the electric charges become reinterpreted as angular momenta associated with internal rotations in the reduction sphere. We illustrate the procedure for the examples of extremal charged static AdS black holes in four, five, six and seven dimensions

Static Equilibrium Configurations of Charged Metallic Bodies ...

African Journals Online (AJOL)

In this paper we developed a simple numerical scheme to determine the static equilibrium configuration of charged metallic bodies by minimizing the potential energy function. The method developed has some advantages; it combines the general theory and the physical meanings nested in the mathematical model and this ...

On the equivalent static loads approach for dynamic response structural optimization

DEFF Research Database (Denmark)

Stolpe, Mathias

2014-01-01

The equivalent static loads algorithm is an increasingly popular approach to solve dynamic response structural optimization problems. The algorithm is based on solving a sequence of related static response structural optimization problems with the same objective and constraint functions...... as the original problem. The optimization theoretical foundation of the algorithm is mainly developed in Park and Kang (J Optim Theory Appl 118(1):191–200, 2003). In that article it is shown, for a certain class of problems, that if the equivalent static loads algorithm terminates then the KKT conditions...

Testing static tradeoff theiry against pecking order models of capital ...

African Journals Online (AJOL)

We test two models with the purpose of finding the best empirical explanation for corporate financing choice of a cross section of 27 Nigerian quoted companies. The models were developed to represent the Static tradeoff Theory and the Pecking order Theory of capital structure with a view to make comparison between ...

Spin polarization, orbital occupation and band gap opening in vanadium dioxide: The effect of screened Hartree-Fock exchange

KAUST Repository

Wang, Hao

2014-07-01

The metal-insulator transition of VO2 so far has evaded an accurate description by density functional theory. The screened hybrid functional of Heyd, Scuseria and Ernzerhof leads to reasonable solutions for both the low-temperature monoclinic and high-temperature rutile phases only if spin polarization is excluded from the calculations. We explore whether a satisfactory agreement with experiment can be achieved by tuning the fraction of Hartree Fock exchange (α) in the density functional. It is found that two branches of locally stable solutions exist for the rutile phase for 12.5%≤α≤20%. One is metallic and has the correct stability as compared to the monoclinic phase, the other is insulating with lower energy than the metallic branch. We discuss these observations based on the V 3d orbital occupations and conclude that α=10% is the best possible choice for spin-polarized VO2 calculations. © 2014 Elsevier B.V. All rights reserved.

Field theory of large amplitude collective motion. A schematic model

International Nuclear Information System (INIS)

Reinhardt, H.

1978-01-01

By using path integral methods the equation for large amplitude collective motion for a schematic two-level model is derived. The original fermion theory is reformulated in terms of a collective (Bose) field. The classical equation of motion for the collective field coincides with the time-dependent Hartree-Fock equation. Its classical solution is quantized by means of the field-theoretical generalization of the WKB method. (author)

Hartree-Fock energies of the doubly excited states of the boron isoelectronic sequence

International Nuclear Information System (INIS)

El-Sherbini, T.M.; Mansour, H.M.; Farrag, A.A.; Rahman, A.A.

1985-08-01

Hartree-Fock energies of the 1s 2 2s 2p ns( 4 P), 1s 2 2s 2p np ( 4 P, 4 D) and 1s 2 2s 2p nd ( 4 P, 4 D); n=3-6 states in the boron isoelectronic sequence are reported. The results show a fairly good agreement with the experimental data of Bromander for O IV. (author)

Time-dependent restricted-active-space self-consistent-field theory for laser-driven many-electron dynamics

DEFF Research Database (Denmark)

Miyagi, Haruhide; Madsen, Lars Bojer

2013-01-01

We present the time-dependent restricted-active-space self-consistent-field (TD-RASSCF) theory as a framework for the time-dependent many-electron problem. The theory generalizes the multiconfigurational time-dependent Hartree-Fock (MCTDHF) theory by incorporating the restricted-active-space scheme...... well known in time-independent quantum chemistry. Optimization of the orbitals as well as the expansion coefficients at each time step makes it possible to construct the wave function accurately while using only a relatively small number of electronic configurations. In numerical calculations of high...

Approximate energy correction for particle number summetry breaking in constrained Hartree-Fock plus BCS calculations

International Nuclear Information System (INIS)

Redon, N.; Meyer, J.; Meyer, M.

1989-01-01

An approximate restoration of the particle number symmetry, a la Lipkin-Nogami, is numerically investigated in the context of Constrained Hartree-Fock plus BCS calculations. Its effect is assessed in a variety of physical situations like potential energy landscapes in transitional nuclei, shape isomerism at low spin and fission barriers of actinide nuclei

Stability of the Einstein static universe in open cosmological models

International Nuclear Information System (INIS)

Canonico, Rosangela; Parisi, Luca

2010-01-01

The stability properties of the Einstein static solution of general relativity are altered when corrective terms arising from modification of the underlying gravitational theory appear in the cosmological equations. In this paper the existence and stability of static solutions are considered in the framework of two recently proposed quantum gravity models. The previously known analysis of the Einstein static solutions in the semiclassical regime of loop quantum cosmology with modifications to the gravitational sector is extended to open cosmological models where a static neutrally stable solution is found. A similar analysis is also performed in the framework of Horava-Lifshitz gravity under detailed balance and projectability conditions. In the case of open cosmological models the two solutions found can be either unstable or neutrally stable according to the admitted values of the parameters.

Positron and electron energy bands in several ionic crystals using restricted Hartree-Fock method

Science.gov (United States)

Kunz, A. B.; Waber, J. T.

1981-08-01

Using a restricted Hartree-Fock formalism and suitably localized and symmetrized wave functions, both the positron and electron energy bands were calculated for NaF, MgO and NiO. The lowest positron state at Γ 1 lies above the vacuum level and negative work functions are predicted. Positron annihilation rates were calculated and found to be in good agreement with measured lifetimes.

Static Behaviour of Bucket Foundations

DEFF Research Database (Denmark)

Larsen, Kim André

One new foundation concept in relation to offshore wind turbines is bucket foundations. The concept is known from the oil and gas industry, though the load conditions here are significantly different. The bucket foundation can be used as monopod or e.g. tripod foundations for offshore wind turbines....... The monopod concept is investigated in this thesis, regarding the static behaviour from loads relevant to offshore wind turbines. The main issue in this concept is the rotational stiffness of the foundation and the combined capacity dominated by moments. The vertical bearing capacity of bucket foundations...... theory is proposed. The proposed expression applies to plane strain as well as axis-symmetric stress conditions for foundations with smooth or rough bases. A thorough experimental investigation of the static behaviour of bucket foundations subjected to combined loading is carried out. Laboratory tests...

Microscopic theory of nuclear fission: a review

Science.gov (United States)

Schunck, N.; Robledo, L. M.

2016-11-01

This article reviews how nuclear fission is described within nuclear density functional theory. A distinction should be made between spontaneous fission, where half-lives are the main observables and quantum tunnelling the essential concept, and induced fission, where the focus is on fragment properties and explicitly time-dependent approaches are often invoked. Overall, the cornerstone of the density functional theory approach to fission is the energy density functional formalism. The basic tenets of this method, including some well-known tools such as the Hartree-Fock-Bogoliubov (HFB) theory, effective two-body nuclear potentials such as the Skyrme and Gogny force, finite-temperature extensions and beyond mean-field corrections, are presented succinctly. The energy density functional approach is often combined with the hypothesis that the time-scale of the large amplitude collective motion driving the system to fission is slow compared to typical time-scales of nucleons inside the nucleus. In practice, this hypothesis of adiabaticity is implemented by introducing (a few) collective variables and mapping out the many-body Schrödinger equation into a collective Schrödinger-like equation for the nuclear wave-packet. The region of the collective space where the system transitions from one nucleus to two (or more) fragments defines what are called the scission configurations. The inertia tensor that enters the kinetic energy term of the collective Schrödinger-like equation is one of the most essential ingredients of the theory, since it includes the response of the system to small changes in the collective variables. For this reason, the two main approximations used to compute this inertia tensor, the adiabatic time-dependent HFB and the generator coordinate method, are presented in detail, both in their general formulation and in their most common approximations. The collective inertia tensor enters also the Wentzel-Kramers-Brillouin (WKB) formula used to extract

Alpha Decay of Even-Even Superheavy Nuclei

International Nuclear Information System (INIS)

Oudih, M.R.; Hamza, Y.; Fellah, M.; Allal, N.H.; Fellah, M.; Allal, N.H.

2011-01-01

Alpha decay properties of even-even superheavy nuclei with 112.Z.120 have been investigated using the Hartree-Fock-Bogoliubov approach. The method is based on the SkP Skyrme interaction and the Lipkin-Nogami prescription for treating the pairing correlations. The alpha decay energies are extracted from the binding energies and then used for the calculation of the decay half-lives using a formula similar to that of Viola-Seaborg. The parameters of the formula were obtained through a least square fit to even-even heavy nuclei taken from the tables of Audi- Wapstra and some more recent references. The results are compared with other theoretical evaluations.

Microscopic structure of superdeformed states in Th, U, Pu and Cm isotopes with Gogny force

Energy Technology Data Exchange (ETDEWEB)

Girod, M.; Delaroche, J.P.; Romain, P. [CEA/DIF, DPTA/SPN, Boite Postale 12, 91680 Bruyeres-le-Chatel (France); Libert, J. [Institut de Physique Nucleaire Centre National de la Recherche Scientifique-IN2P3, F-91406 Orsay (France)

2002-10-01

The structure properties of the even-even nuclei {sup 226,} {sup 228,} {sup 230,} {sup 232,} {sup 234}Th, {sup 230,} {sup 232,} {sup 234,} {sup 236,} {sup 238,} {sup 240}U, {sup 240,} {sup 242,} {sup 244,} {sup 246}Pu, and {sup 242,} {sup 244,} {sup 246,} {sup 248}Cm have been investigated at normal and superdeformed shapes in microscopic mean-field calculations based on Gogny force. Collective levels are predicted from constrained Hartree-Fock-Bogoliubov and configuration mixing calculations. Two quasiparticle states are also predicted from blocking calculations for neutron and proton configurations. Predictions are shown and compared with experimental data at superdeformed shapes. (orig.)

Evidence for a smooth onset of deformation in the neutron-rich Kr isotopes

CERN Document Server

Albers, M; Nomura, K; Blazhev, A; Jolie, J; Mucher, D; Bastin, B; Bauer, C; Bernards, C; Bettermann, L; Bildstein, V; Butterworth, J; Cappellazzo, M; Cederkall, J; Cline, D; Darby, I; Das Gupta, S; Daugas, J M; Davinson, T; De Witte, H; Diriken, J; Filipescu, D; Fiori, E; Fransen, C; Gaffney, L P; Georgiev, G; Gernhauser, R; Hackstein, M; Heinze, S; Hess, H; Huyse, M; Jenkins, D; Konki, J; Kowalczyk, M; Kroll, T; Krucken, R; Litzinger, J; Lutter, R; Marginean, N; Mihai, C; Moschner, K; Napiorkowski, P; Nara Singh, B S; Nowak, K; Otsuka, T; Pakarinen, J; Pfeiffer, M; Radeck, D; Reiter, P; Rigby, S; Robledo, L M; Rodriguez-Guzman, R; Rudigier, M; Sarriguren, P; Scheck, M; Seidlitz, M; Siebeck, B; Simpson, G; Thole, P; Thomas, T; Van de Walle, J; Van Duppen, P; Vermeulen, M; Voulot, D; Wadsworth, R; Wenander, F; Wimmer, K; Zell, K O; Zielinska, M

2012-01-01

The neutron-rich nuclei $^{94,96}$Kr were studied via projectile Coulomb excitation at the REX-ISOLDE facility at CERN. Level energies of the first excited 2$^{+}$ states and their absolute $E2$ transition strengths to the ground state are determined and discussed in the context of the $E(2^{+}_{1})$ and $B(E2;2^{+}_{1} \\rightarrow 0^{+}_{1})$ systematics of the krypton chain. Contrary to previously published results no sudden onset of deformation is observed. This experimental result is supported by a new proton-neutron interacting boson model calculation based on the constrained Hartree-Fock-Bogoliubov approach using the microscopic Gogny-D1M energy density functional.

Similarity transformed equation of motion coupled-cluster theory based on an unrestricted Hartree-Fock reference for applications to high-spin open-shell systems.

Science.gov (United States)

Huntington, Lee M J; Krupička, Martin; Neese, Frank; Izsák, Róbert

2017-11-07

The similarity transformed equation of motion coupled-cluster approach is extended for applications to high-spin open-shell systems, within the unrestricted Hartree-Fock (UHF) formalism. An automatic active space selection scheme has also been implemented such that calculations can be performed in a black-box fashion. It is observed that both the canonical and automatic active space selecting similarity transformed equation of motion (STEOM) approaches perform about as well as the more expensive equation of motion coupled-cluster singles doubles (EOM-CCSD) method for the calculation of the excitation energies of doublet radicals. The automatic active space selecting UHF STEOM approach can therefore be employed as a viable, lower scaling alternative to UHF EOM-CCSD for the calculation of excited states in high-spin open-shell systems.

Similarity transformed equation of motion coupled-cluster theory based on an unrestricted Hartree-Fock reference for applications to high-spin open-shell systems

Science.gov (United States)

Huntington, Lee M. J.; Krupička, Martin; Neese, Frank; Izsák, Róbert

2017-11-01

The similarity transformed equation of motion coupled-cluster approach is extended for applications to high-spin open-shell systems, within the unrestricted Hartree-Fock (UHF) formalism. An automatic active space selection scheme has also been implemented such that calculations can be performed in a black-box fashion. It is observed that both the canonical and automatic active space selecting similarity transformed equation of motion (STEOM) approaches perform about as well as the more expensive equation of motion coupled-cluster singles doubles (EOM-CCSD) method for the calculation of the excitation energies of doublet radicals. The automatic active space selecting UHF STEOM approach can therefore be employed as a viable, lower scaling alternative to UHF EOM-CCSD for the calculation of excited states in high-spin open-shell systems.

Application of the resonating Hartree-Fock random phase approximation to the Lipkin model

International Nuclear Information System (INIS)

Nishiyama, S.; Ishida, K.; Ido, M.

1996-01-01

We have applied the resonating Hartree-Fock (Res-HF) approximation to the exactly solvable Lipkin model by utilizing a newly developed orbital-optimization algorithm. The Res-HF wave function was superposed by two Slater determinants (S-dets) which give two corresponding local energy minima of monopole ''deformations''. The self-consistent Res-HF calculation gives an excellent ground-state correlation energy. There exist excitations due to small vibrational fluctuations of the orbitals and mixing coefficients around their stationary values. They are described by a new approximation called the resonating Hartree-Fock random phase approximation (Res-HF RPA). Matrices of the second-order variation of the Res-HF energy have the same structures as those of the Res-HF RPA's matrices. The quadratic steepest descent of the Res-HF energy in the orbital optimization is considered to include certainly both effects of RPA-type fluctuations up to higher orders and their mode-mode couplings. It is a very important and interesting task to apply the Res-HF RPA to the Lipkin model with the use of the stationary values and to prove the above argument. It turns out that the Res-HF RPA works far better than the usual HF RPA and the renormalized one. We also show some important features of the Res-HF RPA. (orig.)

A correction for the Hartree-Fock density of states for jellium without screening

International Nuclear Information System (INIS)

Blair, Alexander I.; Kroukis, Aristeidis; Gidopoulos, Nikitas I.

2015-01-01

We revisit the Hartree-Fock (HF) calculation for the uniform electron gas, or jellium model, whose predictions—divergent derivative of the energy dispersion relation and vanishing density of states (DOS) at the Fermi level—are in qualitative disagreement with experimental evidence for simple metals. Currently, this qualitative failure is attributed to the lack of screening in the HF equations. Employing Slater’s hyper-Hartree-Fock (HHF) equations, derived variationally, to study the ground state and the excited states of jellium, we find that the divergent derivative of the energy dispersion relation and the zero in the DOS are still present, but shifted from the Fermi wavevector and energy of jellium to the boundary between the set of variationally optimised and unoptimised HHF orbitals. The location of this boundary is not fixed, but it can be chosen to lie at arbitrarily high values of wavevector and energy, well clear from the Fermi level of jellium. We conclude that, rather than the lack of screening in the HF equations, the well-known qualitative failure of the ground-state HF approximation is an artifact of its nonlocal exchange operator. Other similar artifacts of the HF nonlocal exchange operator, not associated with the lack of electronic correlation, are known in the literature

The Einstein static universe with torsion and the sign problem of the cosmological constant

International Nuclear Information System (INIS)

Boehmer, C G

2004-01-01

In the field equations of Einstein-Cartan theory with cosmological constant a static spherically symmetric perfect fluid with spin density satisfying the Weyssenhoff restriction is considered. This serves as a rough model of space filled with (fermionic) dark matter. From this the Einstein static universe with constant torsion is constructed, generalizing the Einstein cosmos to Einstein-Cartan theory. The interplay between torsion and the cosmological constant is discussed. A possible way out of the cosmological constant's sign problem is suggested

Application of an effective gauge-invariant model to nuclear matter in the relativistic Hartree-Fock approximation

Energy Technology Data Exchange (ETDEWEB)

Bernardos, P. [Universidad de Cantabria, Departamento de Matematica Aplicada y Ciencias de la Computacion, 39005, Santander (Spain); Fomenko, V.N. [St Petersburg University for Railway Engineering, Department of Mathematics, 190031, St Petersburg (Russian Federation); Marcos, S.; Niembro, R. [Universidad de Cantabria, Departamento de Fisica Moderna, 39005, Santander (Spain); Lopez-Quelle, M. [Universidad de Cantabria, Departamento de Fisica Aplicada, 39005, Santander (Spain); Savushkin, L.N. [St Petersburg University for Telecommunications, Department of Physics, 191186, St Petersburg (Russian Federation)

2001-02-01

An effective nuclear model describing {omega}-, {rho}- and axial-mesons as gauge fields is applied to nuclear matter in the relativistic Hartree-Fock approximation. The isoscalar two-pion exchange is simulated by a scalar field s similar to that used in the conventional relativistic mean-field approach. Two more scalar fields are essential ingredients of the present treatment: the {sigma}-field, the chiral partner of the pion, and the {sigma}-field, the Higgs field for the {omega}-meson. Two versions of the model are used depending on whether the {sigma}-field is considered as a dynamical variable or 'frozen', by taking its mass as infinite. The model contains four free parameters in the first case and three in the second one which are fitted to the nuclear matter saturation conditions. The nucleon and meson effective masses, compressibility modulus and symmetry energy are calculated. The results prove the reliability of the Dirac-Hartree-Fock approach within the linear realization of the chiral symmetry. (author)

DO TANZANIAN COMPANIES PRACTICE PECKING ORDER THEORY, AGENCY COST THEORY OR TRADE-OFF THEORY? AN EMPIRICAL STUDY IN TANZANIAN LISTED COMPANIES

Directory of Open Access Journals (Sweden)

Ntogwa Ng'habi Bundala

2012-01-01

Full Text Available The empirical study was focused predominantly on validity tests of the three theories on capital structures, the static trade-off theory, the pecking order theory (information asymmetry theory, and agency cost theory in the Tanzanian context. The study used secondary data from eight of the non-financial companies listed in Dar Es Salaam Stock Exchange (DSE from 2006-2012. The study used descriptive (quantitative approach to test the practicality of the theories in Tanzania. The multiple regressions model used to test the theoretical relationship between the financial leverage and characteristics of the company. The research found that there is no strong evidence for validation of static trade off theory, little support of pecking order theory, but the agency cost theory is confirmed to be valid and practiced in Tanzania. It recommended that Tanzanian companies should be adhering to the determinants of the capital structure in the Tanzanian context found by this study.

Equilibration in the time-dependent Hartree-Fock approach probed with the Wigner distribution function

International Nuclear Information System (INIS)

Loebl, N.; Maruhn, J. A.; Reinhard, P.-G.

2011-01-01

By calculating the Wigner distribution function in the reaction plane, we are able to probe the phase-space behavior in the time-dependent Hartree-Fock scheme during a heavy-ion collision in a consistent framework. Various expectation values of operators are calculated by evaluating the corresponding integrals over the Wigner function. In this approach, it is straightforward to define and analyze quantities even locally. We compare the Wigner distribution function with the smoothed Husimi distribution function. Different reaction scenarios are presented by analyzing central and noncentral 16 O + 16 O and 96 Zr + 132 Sn collisions. Although we observe strong dissipation in the time evolution of global observables, there is no evidence for complete equilibration in the local analysis of the Wigner function. Because the initial phase-space volumes of the fragments barely merge and mean values of the observables are conserved in fusion reactions over thousands of fm/c, we conclude that the time-dependent Hartree-Fock method provides a good description of the early stage of a heavy-ion collision but does not provide a mechanism to change the phase-space structure in a dramatic way necessary to obtain complete equilibration.

Theory of Kondo effect in superconductors, 2

International Nuclear Information System (INIS)

Ichinose, Shin-ichi

1977-01-01

Thermodynamic properties of superconducting alloys near the transition temperature are studied within the interpolation approximation which is constructed so as to coincide with theories in limiting cases. By the use of this approximation, the specific heat jump at the transition temperature is calculated in the case of the magnitude of the impurity spin being 1/2. The result shows a continuous change of the specific heat jump with T sub(K)/T sub(c0) from the Abrikosov-Gorkov value to essentially BCS-like behavior in contrast to the Mueller-Hartmann-Zittartz theory. One has an example of a cross over between a weak coupling situation at T sub(K)/T sub(c0) > 1. The Hartree-Fock theory is also discussed in connection with the present calculation. (auth.)

Koopmans' theorem in the Hartree-Fock method. General formulation

Science.gov (United States)

Plakhutin, Boris N.

2018-03-01

This work presents a general formulation of Koopmans' theorem (KT) in the Hartree-Fock (HF) method which is applicable to molecular and atomic systems with arbitrary orbital occupancies and total electronic spin including orbitally degenerate (OD) systems. The new formulation is based on the full set of variational conditions imposed upon the HF orbitals by the variational principle for the total energy and the conditions imposed by KT on the orbitals of an ionized electronic shell [B. N. Plakhutin and E. R. Davidson, J. Chem. Phys. 140, 014102 (2014)]. Based on these conditions, a general form of the restricted open-shell HF method is developed, whose eigenvalues (orbital energies) obey KT for the whole energy spectrum. Particular attention is paid to the treatment of OD systems, for which the new method gives a number of unexpected results. For example, the present method gives four different orbital energies for the triply degenerate atomic level 2p in the second row atoms B to F. Based on both KT conditions and a parallel treatment of atoms B to F within a limited configuration interaction approach, we prove that these four orbital energies, each of which is triply degenerate, are related via KT to the energies of different spin-dependent ionization and electron attachment processes (2p)N → (2p ) N ±1. A discussion is also presented of specific limitations of the validity of KT in the HF method which arise in OD systems. The practical applicability of the theory is verified by comparing KT estimates of the ionization potentials I2s and I2p for the second row open-shell atoms Li to F with the relevant experimental data.

Stability of plasma in static equilibrium

Energy Technology Data Exchange (ETDEWEB)

Krusiial, M D; Oberman, N R [Project Matterhorn, Princeton University, Princeton, NJ (United States)

1958-07-01

Our purpose is to derive from the Boltzmann equation in the small m/e limit, criteria useful in the discussion of stability of plasmas in static equilibrium. At first we ignore collisions but later show their effects may be taken into account. Our approach yields a generalization of the usual energy principles for investigating the stability of hydromagnetic systems to situations where the effect of heat flow along magnetic lines is not negligible, and hence to situations where the strictly hydrodynamic approach is inapplicable. In the first two sections we characterize our general method of approach and delineate the properties of the small m/e limit which we use to determine the constants of the motion and the condition for static equilibrium. In the next two sections we calculate the first and second variations of the energy and conclude with a statement of the general stability criterion. In the final three sections we state several theorems which relate our stability criterion to those of ordinary hydromagnetic theory, we show how to take into account the effect of collisions, and briefly discuss the remaining problem of incorporating the charge neutrality condition into the present stability theory. (author)

Nuclear level density of 166Er with static deformation

International Nuclear Information System (INIS)

Nasrabadi, M.N.

2006-01-01

The level densities of 166 Er is calculated using the microscopic theory of interacting fermions and is compared with experimental. It is concluded that the data can be reproduced with level density formalism for nuclei with static deformation

Coupled Hartree-Fock calculation of {sup 13} C shielding tensors in acetylene clusters

Energy Technology Data Exchange (ETDEWEB)

Craw, John Simon; Nascimento, Marco Antonio Chaer [Universidade Federal, Rio de Janeiro, RJ (Brazil). Inst. de Quimica

1992-12-31

The coupled Hartree Fock method has been used to calculate ab-initio carbon magnetic shielding tensors for small clusters of acetylene molecules. The chemical shift increases from the monomer to the dimer and trimer. This is mainly due increased diamagnetism, which is imperfectly cancelled by increased paramagnetism due to loss of axial symmetry. Anisotropic effects are shown to be small in both the dimer the and trimer. (author) 21 refs., 2 tabs.

Toward the fundamental theory of nuclear matter physics: The microscopic theory of nuclear collective dynamics

International Nuclear Information System (INIS)

Sakata, F.; Marumori, T.; Hashimoto, Y.; Tsukuma, H.; Yamamoto, Y.; Terasaki, J.; Iwasawa, Y.; Itabashi, H.

1992-01-01

Since the research field of nuclear physics is expanding rapidly, it is becoming more imperative to develop the microscopie theory of nuclear matter physics which provides us with a unified understanding of diverse phenomena exhibited by nuclei. An estabishment of various stable mean-fields in nuclei allows us to develop the microscopie theory of nuclear collective dynamics within the mean-field approximation. The classical-level theory of nuclear collective dynamics is developed by exploiting the symplectic structure of the timedependent Hartree-Fock (TDHF)-manifold. The importance of exploring the single-particle dynamics, e.g. the level-crossing dynamics in connection with the classical order-to-chaos transition mechanism is pointed out. Since the classical-level theory os directly related to the full quantum mechanical boson expansion theory via the symplectic structure of the TDHF-manifold, the quantum theory of nuclear collective dynamics is developed at the dictation of what os developed on the classical-level theory. The quantum theory thus formulated enables us to introduce the quantum integrability and quantum chaoticity for individual eigenstates. The inter-relationship between the classical-level and quantum theories of nuclear collective dynamics might play a decisive role in developing the quantum theory of many-body problems. (orig.)

Charge- and parity-projected Hartree-Fock method for the strong tensor correlation and its application to the alpha particle

International Nuclear Information System (INIS)

Sugimoto, Satoru; Ikeda, Kiyomi; Toki, Hiroshi

2004-01-01

We propose a new mean-field-type framework which can treat the strong correlation induced by the tensor force. To treat the tensor correlation we break the charge and parity symmetries of a single-particle state and restore these symmetries of the total system by the projection method. We perform the charge and parity projections before variation and obtain a Hartree-Fock-like equation, which is solved self-consistently. We apply the Hartree-Fock-like equation to the alpha particle and find that by breaking the parity and charge symmetries, the correlation induced by the tensor force is obtained in the projected mean-field framework. We emphasize that the projection before the variation is important to pick up the tensor correlation in the present framework

Dynamical description of the fission process using the TD-BCS theory

Energy Technology Data Exchange (ETDEWEB)

Scamps, Guillaume, E-mail: scamps@nucl.phys.tohoku.ac.jp [Department of Physics, Tohoku University, Sendai 980-8578 (Japan); Simenel, Cédric [Department of Nuclear Physics, Research School of Physics and Engineering Australian National University, Canberra, Australian Capital Territory 2601 (Australia); Lacroix, Denis [Institut de Physique Nucléaire, IN2P3-CNRS, Université Paris-Sud, F-91406 Orsay Cedex (France)

2015-10-15

The description of fission remains a challenge for nuclear microscopic theories. The time-dependent Hartree-Fock approach with BCS pairing is applied to study the last stage of the fission process. A good agreement is found for the one-body observables: the total kinetic energy and the average mass asymmetry. The non-physical dependence of two-body observables with the initial shape is discussed.

Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals

Science.gov (United States)

Cho, Daeheum; Ko, Kyoung Chul; Ikabata, Yasuhiro; Wakayama, Kazufumi; Yoshikawa, Takeshi; Nakai, Hiromi; Lee, Jin Yong

2015-01-01

The intramolecular magnetic coupling constant (J) of diradical systems linked with five- or six-membered aromatic rings was calculated to obtain the scaling factor (experimental J/calculated J ratio) for various density functional theory (DFT) functionals. Scaling factors of group A (PBE, TPSSh, B3LYP, B97-1, X3LYP, PBE0, and BH&HLYP) and B (M06-L, M06, M06-2X, and M06-HF) were shown to decrease as the amount of Hartree-Fock exact exchange (HFx) increases, in other words, overestimation of calculated J becomes more severe as the HFx increases. We further investigated the effect of HFx fraction of DFT functional on J value, spin contamination, and spin density distributions by comparing the B3LYP analogues containing different amount of HFx. It was revealed that spin contamination and spin densities at each atom increases as the HFx increases. Above all, newly developed BLYP-5 functional, which has 5% of HFx, was found to have the scaling factor of 1.029, indicating that calculated J values are very close to that of experimental values without scaling. BLYP-5 has potential to be utilized for accurate evaluation of intramolecular magnetic coupling constant (J) of diradicals linked by five- or six-membered aromatic ring couplers.

Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals

Energy Technology Data Exchange (ETDEWEB)

Cho, Daeheum; Ko, Kyoung Chul; Lee, Jin Yong, E-mail: jinylee@skku.edu [Department of Chemistry, Sungkyunkwan University, Suwon 440-746 (Korea, Republic of); Ikabata, Yasuhiro; Wakayama, Kazufumi; Yoshikawa, Takeshi [Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555 (Japan); Nakai, Hiromi, E-mail: nakai@waseda.jp [Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555 (Japan); Research Institute for Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555 (Japan); CREST, Japan Science and Technology Agency, Tokyo 102-0075 (Japan); Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Katsura, Kyoto 615-8520 (Japan)

2015-01-14

The intramolecular magnetic coupling constant (J) of diradical systems linked with five- or six-membered aromatic rings was calculated to obtain the scaling factor (experimental J/calculated J ratio) for various density functional theory (DFT) functionals. Scaling factors of group A (PBE, TPSSh, B3LYP, B97-1, X3LYP, PBE0, and BH and HLYP) and B (M06-L, M06, M06-2X, and M06-HF) were shown to decrease as the amount of Hartree-Fock exact exchange (HFx) increases, in other words, overestimation of calculated J becomes more severe as the HFx increases. We further investigated the effect of HFx fraction of DFT functional on J value, spin contamination, and spin density distributions by comparing the B3LYP analogues containing different amount of HFx. It was revealed that spin contamination and spin densities at each atom increases as the HFx increases. Above all, newly developed BLYP-5 functional, which has 5% of HFx, was found to have the scaling factor of 1.029, indicating that calculated J values are very close to that of experimental values without scaling. BLYP-5 has potential to be utilized for accurate evaluation of intramolecular magnetic coupling constant (J) of diradicals linked by five- or six-membered aromatic ring couplers.

Global existence of solutions to the Cauchy problem for time-dependent Hartree equations

International Nuclear Information System (INIS)

Chadam, J.M.; Glassey, R.T.

1975-01-01

The existence of global solutions to the Cauchy problem for time-dependent Hartree equations for N electrons is established. The solution is shown to have a uniformly bounded H 1 (R 3 ) norm and to satisfy an estimate of the form two parallel PSI (t) two parallel/sub H 2 ; less than or equal to c exp(kt). It is shown that ''negative energy'' solutions do not converge uniformly to zero as t → infinity. (U.S.)

On Restructurable Control System Theory

Science.gov (United States)

Athans, M.

1983-01-01

The state of stochastic system and control theory as it impacts restructurable control issues is addressed. The multivariable characteristics of the control problem are addressed. The failure detection/identification problem is discussed as a multi-hypothesis testing problem. Control strategy reconfiguration, static multivariable controls, static failure hypothesis testing, dynamic multivariable controls, fault-tolerant control theory, dynamic hypothesis testing, generalized likelihood ratio (GLR) methods, and adaptive control are discussed.

The positronium and the dipositronium in a Hartree-Fock approximation of quantum electrodynamics

Science.gov (United States)

Sok, Jérémy

2016-02-01

The Bogoliubov-Dirac-Fock (BDF) model is a no-photon approximation of quantum electrodynamics. It allows to study relativistic electrons in interaction with the Dirac sea. A state is fully characterized by its one-body density matrix, an infinite rank non-negative projector. We prove the existence of the para-positronium, the bound state of an electron and a positron with antiparallel spins, in the BDF model represented by a critical point of the energy functional in the absence of an external field. We also prove the existence of the dipositronium, a molecule made of two electrons and two positrons that also appears as a critical point. More generally, for any half integer j ∈ 1/2 + Z + , we prove the existence of a critical point of the energy functional made of 2j + 1 electrons and 2j + 1 positrons.

Ground-state properties of axially deformed Sr isotopes in Skyrme-Hartree-Fock-Bogolyubov method

International Nuclear Information System (INIS)

Yilmaz, A.H.; Bayram, T.; Demirci, M.; Engin, B.; Bayram, T.

2010-01-01

Binding energies, the mean-square nuclear radii, neutron radii, quadrupole moments and deformation parameters to axially deformed Strontium isotopes were evaluated using Hartree-Fock-Bogolyubov method. Shape coexistence was also discussed. The results were compared with experimental data and some estimates obtained within some nuclear models. The calculations were performed for SIy4 set of Skyrme forces and for wide range of the neutron numbers of Sr isotopes

A cumulant functional for static and dynamic correlation

International Nuclear Information System (INIS)

Hollett, Joshua W.; Hosseini, Hessam; Menzies, Cameron

2016-01-01

A functional for the cumulant energy is introduced. The functional is composed of a pair-correction and static and dynamic correlation energy components. The pair-correction and static correlation energies are functionals of the natural orbitals and the occupancy transferred between near-degenerate orbital pairs, rather than the orbital occupancies themselves. The dynamic correlation energy is a functional of the statically correlated on-top two-electron density. The on-top density functional used in this study is the well-known Colle-Salvetti functional. Using the cc-pVTZ basis set, the functional effectively models the bond dissociation of H 2 , LiH, and N 2 with equilibrium bond lengths and dissociation energies comparable to those provided by multireference second-order perturbation theory. The performance of the cumulant functional is less impressive for HF and F 2 , mainly due to an underestimation of the dynamic correlation energy by the Colle-Salvetti functional.

Orbital stability of standing waves of a class of fractional Schrödinger equations with Hartree-type nonlinearity

KAUST Repository

Cho, Yonggeun; Fall, Mouhamed M.; Hajaiej, Hichem; Markowich, Peter A.; Trabelsi, Saber

2016-01-01

This paper is devoted to the mathematical analysis of a class of nonlinear fractional Schrödinger equations with a general Hartree-type integrand. We show the well-posedness of the associated Cauchy problem and prove the existence and stability

Size scaling of static friction.

Science.gov (United States)

Braun, O M; Manini, Nicola; Tosatti, Erio

2013-02-22

Sliding friction across a thin soft lubricant film typically occurs by stick slip, the lubricant fully solidifying at stick, yielding and flowing at slip. The static friction force per unit area preceding slip is known from molecular dynamics (MD) simulations to decrease with increasing contact area. That makes the large-size fate of stick slip unclear and unknown; its possible vanishing is important as it would herald smooth sliding with a dramatic drop of kinetic friction at large size. Here we formulate a scaling law of the static friction force, which for a soft lubricant is predicted to decrease as f(m)+Δf/A(γ) for increasing contact area A, with γ>0. Our main finding is that the value of f(m), controlling the survival of stick slip at large size, can be evaluated by simulations of comparably small size. MD simulations of soft lubricant sliding are presented, which verify this theory.

Hubble expansion in static spacetime

International Nuclear Information System (INIS)

Rossler, Otto E.; Froehlich, Dieter; Movassagh, Ramis; Moore, Anthony

2007-01-01

A recently proposed mechanism for light-path expansion in a static spacetime is based on the moving-lenses paradigm. Since the latter is valid independently of whether space expands or not, a static universe can be used to better see the implications. The moving-lenses paradigm is related to the paradigm of dynamical friction. If this is correct, a Hubble-like law is implicit. It is described quantitatively. A bent in the Hubble-like line is predictably implied. The main underlying assumption is Price's Principle (PI 3 ). If the theory is sound, the greatest remaining problem in cosmology becomes the origin of hydrogen. Since Blandford's jet production mechanism for quasars is too weak, a generalized Hawking radiation hidden in the walls of cosmic voids is invoked. A second prediction is empirical: slow pattern changes in the cosmic microwave background. A third is ultra-high redshifts for Giacconi quasars. Bruno's eternal universe in the spirit of Augustine becomes a bit less outlandish

Equation for the superfluid gap obtained by coarse graining the Bogoliubov-de Gennes equations throughout the BCS-BEC crossover

Science.gov (United States)

Simonucci, S.; Strinati, G. C.

2014-02-01

We derive a nonlinear differential equation for the gap parameter of a superfluid Fermi system by performing a suitable coarse graining of the Bogoliubov-de Gennes (BdG) equations throughout the BCS-BEC crossover, with the aim of replacing the time-consuming solution of the original BdG equations by the simpler solution of this novel equation. We perform a favorable numerical test on the validity of this new equation over most of the temperature-coupling phase diagram, by an explicit comparison with the full solution of the original BdG equations for an isolated vortex. We also show that the new equation reduces both to the Ginzburg-Landau equation for Cooper pairs in weak coupling close to the critical temperature and to the Gross-Pitaevskii equation for composite bosons in strong coupling at low temperature.

On the consistent solution of the gap-equation for spontaneously broken λΦ4-theory

International Nuclear Information System (INIS)

Nachbagauer, H.

1994-10-01

A self-consistent solution of the finite temperature gap-equation for λΦ 4 theory beyond the Hartree-Fock approximation is presented using a composite operator effective action. It was found that in a spontaneously broken theory not only the so-called daisy and super daisy graphs contribute to the re summed mass, but also re summed non-local diagrams are of the same order, thus altering the effective mass for small values of the latter. (author). 10 refs., 3 figs., 1 tab

Hartree-Fock limit values of multipole moments, polarizabilities, and hyperpolarizabilities for atoms and diatomic molecules

Science.gov (United States)

Kobus, Jacek

2015-02-01

Recently it has been demonstrated that the finite difference Hartree-Fock method can be used to deliver highly accurate values of electric multipole moments together with polarizabilities αz z,Az ,z z , and hyperpolarizabilities βz z z, γz z z,Bz z ,z z , for the ground states of various atomic and diatomic systems. Since these results can be regarded as de facto Hartree-Fock limit values their quality is of the utmost importance. This paper reexamines the use of the finite field method to calculate these electric properties, discusses its accuracy, and presents an updated list of the properties for the following atoms and diatomic molecules: H-, He, Li, Li+,Li2 +,Li-,Be2 + , Be, B+,C2 + , Ne, Mg2 +, Mg, Al+,Si2 + , Ar, K+,Ca2 +,Rb+,Sr2 +,Zr4 +,He2 , Be2,N2,F2,O2 , HeNe, LiH2 +, LiCl, LiBr, BH, CO, FH, NaCl, and KF. The potential energy curves and the dependence of the electric properties on the internuclear distance is also studied for He2,LiH+,Be2 , and HeNe systems.

Observing the Forces Involved in Static Friction under Static Situations

Science.gov (United States)

Kaplan, Daniel

2013-01-01

Static friction is an important concept in introductory physics. Later in the year students apply their understanding of static friction under more complex conditions of static equilibrium. Traditional lab demonstrations in this case involve exceeding of the maximum level of static friction, resulting in the "onset of motion." (Contains…

Baryonic forces and hyperons in nuclear matter from SU(3) chiral effective field theory

Energy Technology Data Exchange (ETDEWEB)

Petschauer, Stefan Karl

2016-02-12

In this work the baryon-baryon interaction is studied at next-to-leading order in SU(3) chiral effective field theory and applied to hyperon-nucleon scattering. The properties of hyperons in isospin-symmetric as well as asymmetric nuclear matter are calculated within the Bruecker-Hartree-Fock formalism. Moreover, the leading three-baryon interaction is derived and its low-energy constants are estimated from decuplet intermediate states. We conclude, that chiral effective field theory is a well-suited tool to describe the baryonic forces.

Density-dependent Hartree-Fock response functions in quasi-elastic electron scattering on 12C and related sum rules

International Nuclear Information System (INIS)

Kohno, M.

1983-01-01

We report fully consistent calculations of the longitudinal and transverse response functions of the inclusive quasi-elastic electron scattering on 12 C in the Hartree-Fock approximation. The distorted wave for the outgoing nucleon is constructed from the same non-local Hartree-Fock field as in the ground-state description. Thus the orthogonality and Pauli principle requirements are naturally satisfied. The theoretical prediction, based on the standard density-dependent effective interaction (GO force), shows a good correspondence to the experimental data. Since the calculated response functions automatically satisfy the relevant sum rule, this work illuminates the well-known puzzle concerning the longitudinal part, which remains to be solved. We study the energy-weighted sum rules and discuss effects beyond the mean-field approximation. Meson-exchange-current contributions to the transverse response function are also estimated and found to be small due to cancellations among them. (orig.)

Time-dependent Hartree--Fock method: description of heavy-ion collisions and allowance for correlations

International Nuclear Information System (INIS)

Maedler, P.

1984-01-01

The review describes the application of the time-dependent Hartree--Fock method to the description of heavy-ion interactions at energies of order 10 MeV/nucleon. The fundamentals of the method are presented and qualitative properties of its results are discussed. Realistic calculations of fusion reactions, deep inelastic collisions, and particle emission are presented and compared with the corresponding experimental data. Various approaches that generalize the method by taking into account correlations are considered

Applicability of self-consistent mean-field theory

International Nuclear Information System (INIS)

Guo Lu; Sakata, Fumihiko; Zhao Enguang

2005-01-01

Within the constrained Hartree-Fock (CHF) theory, an analytic condition is derived to estimate whether a concept of the self-consistent mean field is realized in the level repulsive region. The derived condition states that an iterative calculation of the CHF equation does not converge when the quantum fluctuations coming from two-body residual interaction and quadrupole deformation become larger than a single-particle energy difference between two avoided crossing orbits. By means of numerical calculation, it is shown that the analytic condition works well for a realistic case

A Logical Characterisation of Static Equivalence

DEFF Research Database (Denmark)

Hüttel, Hans; Pedersen, Michael D.

2007-01-01

-order logic for frames with quantification over environment knowledge which, under certain general conditions, characterizes static equivalence and is amenable to construction of characteristic formulae. The logic can be used to reason about environment knowledge and can be adapted to a particular application...... by defining a suitable signature and associated equational theory. The logic can furthermore be extended with modalities to yield a modal logic for e.g. the Applied Pi calculus....

Static dipole polarizabilities of Scn (n ≤ 15) clusters

International Nuclear Information System (INIS)

Xi-Bo, Li; Jiang-Shan, Luo; Wei-Dong, Wu; Yong-Jian, Tang; Hong-Yan, Wang; Yun-Dong, Guo

2009-01-01

The static dipole polarizabilities of scandium clusters with up to 15 atoms are determined by using the numerically finite field method in the framework of density functional theory. The electronic effects on the polarizabilities are investigated for the scandium clusters. We examine a large highest occupied molecular orbital — the lowest occupied molecular orbital (HOMO–LUMO) gap of a scandium cluster usually corresponds to a large dipole moment. The static polarizability per atom decreases slowly and exhibits local minimum with increasing cluster size. The polarizability anisotropy and the ratio of mean static polarizability to the HOMO–LUMO gap can also reflect the cluster stability. The polarizability of the scandium cluster is partially related to the HOMO–LUMO gap and is also dependent on geometrical characteristics. A strong correlation between the polarizability and ionization energy is observed. (atomic and molecular physics)

Self-consistent Hartree-Fock RPA calculations in 208Pb

Science.gov (United States)

Taqi, Ali H.; Ali, Mohammed S.

2018-01-01

The nuclear structure of 208Pb is studied in the framework of the self-consistent random phase approximation (SCRPA). The Hartree-Fock mean field and single particle states are used to implement a completely SCRPA with Skyrme-type interactions. The Hamiltonian is diagonalised within a model space using five Skyrme parameter sets, namely LNS, SkI3, SkO, SkP and SLy4. In view of the huge number of the existing Skyrme-force parameterizations, the question remains which of them provide the best description of data. The approach attempts to accurately describe the structure of the spherical even-even nucleus 208Pb. To illustrate our approach, we compared the binding energy, charge density distribution, excitation energy levels scheme with the available experimental data. Moreover, we calculated isoscalar and isovector monopole, dipole, and quadrupole transition densities and strength functions.

Recent development of relativistic molecular theory

International Nuclear Information System (INIS)

Takahito, Nakajima; Kimihiko, Hirao

2005-01-01

Today it is common knowledge that relativistic effects are important in the heavy-element chemistry. The continuing development of the relativistic molecular theory is opening up rows of the periodic table that are impossible to treat with the non-relativistic approach. The most straightforward way to treat relativistic effects on heavy-element systems is to use the four-component Dirac-Hartree-Fock approach and its electron-correlation methods based on the Dirac-Coulomb(-Breit) Hamiltonian. The Dirac-Hartree-Fock (DHF) or Dirac-Kohn-Sham (DKS) equation with the four-component spinors composed of the large- and small-components demands severe computational efforts to solve, and its applications to molecules including heavy elements have been limited to small- to medium-size systems. Recently, we have developed a very efficient algorithm for the four-component DHF and DKS approaches. As an alternative approach, several quasi-relativistic approximations have also been proposed instead of explicitly solving the four-component relativistic equation. We have developed the relativistic elimination of small components (RESC) and higher-order Douglas-Kroll (DK) Hamiltonians within the framework of the two-component quasi-relativistic approach. The developing four-component relativistic and approximate quasi-relativistic methods have been implemented into a program suite named REL4D. In this article, we will introduce the efficient relativistic molecular theories to treat heavy-atomic molecular systems accurately via the four-component relativistic and the two-component quasi-relativistic approaches. We will also show several chemical applications including heavy-element systems with our relativistic molecular approaches. (author)

Higher order alchemical derivatives from coupled perturbed self-consistent field theory.

Science.gov (United States)

Lesiuk, Michał; Balawender, Robert; Zachara, Janusz

2012-01-21

We present an analytical approach to treat higher order derivatives of Hartree-Fock (HF) and Kohn-Sham (KS) density functional theory energy in the Born-Oppenheimer approximation with respect to the nuclear charge distribution (so-called alchemical derivatives). Modified coupled perturbed self-consistent field theory is used to calculate molecular systems response to the applied perturbation. Working equations for the second and the third derivatives of HF/KS energy are derived. Similarly, analytical forms of the first and second derivatives of orbital energies are reported. The second derivative of Kohn-Sham energy and up to the third derivative of Hartree-Fock energy with respect to the nuclear charge distribution were calculated. Some issues of practical calculations, in particular the dependence of the basis set and Becke weighting functions on the perturbation, are considered. For selected series of isoelectronic molecules values of available alchemical derivatives were computed and Taylor series expansion was used to predict energies of the "surrounding" molecules. Predicted values of energies are in unexpectedly good agreement with the ones computed using HF/KS methods. Presented method allows one to predict orbital energies with the error less than 1% or even smaller for valence orbitals. © 2012 American Institute of Physics

On the screening of static electromagnetic fields in hot QED plasmas

International Nuclear Information System (INIS)

Blaizot, J.P.

1995-01-01

The screening of static magnetic and electric fields was studied in massless quantum electrodynamics (QED) and massless scalar electrodynamics (SQED) at temperature T. Various exact relations for the static polarization tensor are first reviewed, and then verified perturbatively to fifth order (in the coupling) in QED and fourth order in SQED, using different resummation techniques. The magnetic and electric screening masses squared, as defined through the pole of the static propagators, are also calculated to fifth order in QED and fourth order in SQED, and their gauge-independence and renormalisation-group invariance is checked. Finally, arguments are provided for the vanishing of the magnetic mass to all orders in perturbation theory. (author) 26 refs

PEBBLES Simulation of Static Friction and New Static Friction Benchmark

International Nuclear Information System (INIS)

Cogliati, Joshua J.; Ougouag, Abderrafi M.

2010-01-01

Pebble bed reactors contain large numbers of spherical fuel elements arranged randomly. Determining the motion and location of these fuel elements is required for calculating certain parameters of pebble bed reactor operation. This paper documents the PEBBLES static friction model. This model uses a three dimensional differential static friction approximation extended from the two dimensional Cundall and Strack model. The derivation of determining the rotational transformation of pebble to pebble static friction force is provided. A new implementation for a differential rotation method for pebble to container static friction force has been created. Previous published methods are insufficient for pebble bed reactor geometries. A new analytical static friction benchmark is documented that can be used to verify key static friction simulation parameters. This benchmark is based on determining the exact pebble to pebble and pebble to container static friction coefficients required to maintain a stable five sphere pyramid.

The role of the form factor and short-range correlation in the relativistic Hartree-Fock model for nuclear matter

Science.gov (United States)

Hu, J.; Toki, H.; Wen, W.; Shen, H.

2010-03-01

The role of the form factor and short-range correlation in nuclear matter is studied within the relativistic Hartree-Fock approximation. We take, first, the mean-field approximation for meson fields and obtain the fluctuation terms of mesons to be used for the Fock energies. We introduce form factors in the meson-nucleon coupling vertices to take into account the finite-size effect of the nucleon. We use further the unitary correlation operator method for the treatment of the short-range correlation. The form factors of the size ( Λ ˜ 1.0 -2.0GeV) of the nucleon-nucleon interaction cut down largely the contribution of the ρ -meson in the Fock term. The short-range correlation effect is not large but has a significant effect on the pion and ρ -meson energies in the relativistic Hartree-Fock approximation for nuclear matter.

Comparison of the surface friction model with the time-dependent Hartree-Fock method

International Nuclear Information System (INIS)

Froebrich, P.

1984-01-01

A comparison is made between the classical phenomenological surface friction model and a time-dependent Hartree-Fock study by Dhar for the system 208 Pb+ 74 Ge at E/sub lab/(Pb) = 1600 MeV. The general trends for energy loss, mean values for charge and mass, interaction times and energy-angle correlations turn out to be fairly similar in both methods. However, contrary to Dhar, the events close to capture are interpreted as normal deep-inelastic, i.e., not as fast fission processes

Physically asymptotic Hartree-Fock stationary-phase approximant to the many-body S-matrix

International Nuclear Information System (INIS)

Griffin, J.J.; Dworzecka, M.

1982-01-01

The Asymptotic Hartree-Fock Approximant replaces the physically non-asymptotic (and dynamically nontrivial) external translation of the FISP result with the asymptotic and dynamically trivial translational evolution of Dirac-TDHF by adding an explicit restriction upon the acceptable channel states. It is therefore preferable under the principle of commensurability, which judges the expected output of physical descriptions in terms of the physical assumptions they incorporate. Further insight into the relationship between the TDSHF and FISP methods will reward careful comparison of the respective expressions, in specific cases

Use of results from microscopic methods in optical model calculations

International Nuclear Information System (INIS)

Lagrange, C.

1985-11-01

A concept of vectorization for coupled-channel programs based upon conventional methods is first presented. This has been implanted in our program for its use on the CRAY-1 computer. In a second part we investigate the capabilities of a semi-microscopic optical model involving fewer adjustable parameters than phenomenological ones. The two main ingredients of our calculations are, for spherical or well-deformed nuclei, the microscopic optical-model calculations of Jeukenne, Lejeune and Mahaux and nuclear densities from Hartree-Fock-Bogoliubov calculations using the density-dependent force D1. For transitional nuclei deformation-dependent nuclear structure wave functions are employed to weigh the scattering potentials for different shapes and channels [fr

Field theoretic extensions of TDHF techniques

International Nuclear Information System (INIS)

Campbell, D.K.

1979-01-01

A possible extension of time-dependent Hartree-Fock (TDHF) techniques to relativistic quantum field theories is discussed. A set of extended TDHF equations which incorporates naturally relativistic kinematics and treats the mesons, the effects of which are in ordinary TDHF represented by a nonindependent mean field, as independent dynamical degrees of freedom. In a simple model field theory in one space and one time dimension the extended TDHF equations are solved analytically for certain static field configurations and numerically for the time-dependent scattering configuration. Qualitative features of the scattering solutions as observed in preliminary numerical studies are discussed, and the conclusion is reached by mentioning a number of problems for further research. 22 references

Novel friction law for the static friction force based on local precursor slipping.

Science.gov (United States)

Katano, Yu; Nakano, Ken; Otsuki, Michio; Matsukawa, Hiroshi

2014-09-10

The sliding of a solid object on a solid substrate requires a shear force that is larger than the maximum static friction force. It is commonly believed that the maximum static friction force is proportional to the loading force and does not depend on the apparent contact area. The ratio of the maximum static friction force to the loading force is called the static friction coefficient µM, which is considered to be a constant. Here, we conduct experiments demonstrating that the static friction force of a slider on a substrate follows a novel friction law under certain conditions. The magnitude of µM decreases as the loading force increases or as the apparent contact area decreases. This behavior is caused by the slip of local precursors before the onset of bulk sliding and is consistent with recent theory. The results of this study will develop novel methods for static friction control.

Ab initio Hartree-Fock and density functional theory investigations on the conformational stability, molecular structure and vibrational spectra of 5-chloro-3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one drug molecule.

Science.gov (United States)

Taşal, Erol; Kumalar, Mustafa

2012-09-01

In this work, the experimental and theoretical spectra of 5-chloro-3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one molecule (abbreviated as 5CMOT) are studied. The molecular geometry and vibrational frequencies are calculated in the ground state of molecule using ab initio Hartree-Fock (HF) and Density Function Theory (DFT) methods with 6-311++G(d,p), 6-31G++(d,p), 6-31G(d,p), 6-31G(d) and 6-31G basis sets. Three staggered stable conformers were observed on the torsional potential energy surfaces. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes calculated. The comparison of the theoretical and experimental geometries of the title compound indicated that the X-ray parameters fairly well agree with the theoretically obtained values for the most stable conformer. The theoretical results showed an excellent agreement with the experimental values. The calculated HOMO and LUMO energies show that the charge transfer occurs within the molecule. Copyright © 2012 Elsevier B.V. All rights reserved.

Optimized Hypernetted-Chain Solutions for Helium -4 Surfaces and Metal Surfaces

Science.gov (United States)

Qian, Guo-Xin

This thesis is a study of inhomogeneous Bose systems such as liquid ('4)He slabs and inhomogeneous Fermi systems such as the electron gas in metal films, at zero temperature. Using a Jastrow-type many-body wavefunction, the ground state energy is expressed by means of Bogoliubov-Born-Green-Kirkwood -Yvon and Hypernetted-Chain techniques. For Bose systems, Euler-Lagrange equations are derived for the one- and two -body functions and systematic approximation methods are physically motivated. It is shown that the optimized variational method includes a self-consistent summation of ladder- and ring-diagrams of conventional many-body theory. For Fermi systems, a linear potential model is adopted to generate the optimized Hartree-Fock basis. Euler-Lagrange equations are derived for the two-body correlations which serve to screen the strong bare Coulomb interaction. The optimization of the pair correlation leads to an expression of correlation energy in which the state averaged RPA part is separated. Numerical applications are presented for the density profile and pair distribution function for both ('4)He surfaces and metal surfaces. Both the bulk and surface energies are calculated in good agreement with experiments.

Hard thermal loops, static response, and the composite effective action

International Nuclear Information System (INIS)

Jackiw, R.; Liu, Q.; Lucchesi, C.

1994-01-01

First, we investigate the static non-Abelian Kubo equation. We prove that it does not possess finite energy solutions; thereby we establish that gauge theories do not support hard thermal solitons. This general result is verified by a numerical solution of the equations. A similar argument shows that ''static'' instantons are absent. In addition, we note that the static equations reproduce the expected screening of the non-Abelian electric field by a gauge-invariant Debye mass m=gT √(N+N F /2)/3 . Second, we derive the non-Abelian Kubo equation from the composite effective action. This is achieved by showing that the requirement of stationarity of the composite effective action is equivalent, within a kinematical approximation scheme, to the condition of gauge invariance for the generating functional of hard thermal loops

The O(N) model at nonzero temperature: renormalization of the gap equations in Hartree and large-N approximations

International Nuclear Information System (INIS)

Lenaghan, J.T.; Rischke, D.H.

2000-01-01

The temperature dependence of the sigma meson and pion masses is studied in the framework of the O(N ) model. The Cornwall-Jackiw-Tomboulis formalism is applied to derive gap equations for the masses in the Hartree and large-N approximations. Renormalization of the gap equations is carried out within the cut-off and counter-term renormalization schemes. A consistent renormalization of the gap equations within the cut-off scheme is found to be possible only in the large-N approximation and for a finite value of the cut-off. On the other hand, the counter-term scheme allows for a consistent renormalization of both the large-N and Hartree approximations. In these approximations, the meson masses at a given nonzero temperature depend in general on the choice of the cut-off or renormalization scale. As an application, we also discuss the in-medium on-shell decay widths for sigma mesons and pions at rest. (author)

Comparison of Static and Dynamic Elastic Modules of Different Strength Concretes

Science.gov (United States)

Uyanık, Osman; Sabbaǧ, Nevbahar

2016-04-01

In this study, the static and dynamic elastic (Young) modules of concrete with different strength was intended to compare. For this purpose 150mm dimensions 9 for each design cubic samples prepared and they were subjected to water cure during 28 days. After Seismic Ultrasonic P and S wave travel time measurements of samples, P and S wave velocities and taking advantage of elasticity theory the dynamic elastic modules were calculated. Concrete strength was obtained from the uniaxial compression tests in order to calculate the static elastic modules of the samples. The static elastic modulus is calculated by using the empirical relationships used in international standards. The obtained static and dynamic elastic modules have been associated. A curve was obtained from this association result that approximately similar to the stress-strain curve of obtaining at failure criterion of the sample. This study was supported with OYP05277-DR-14 Project No. by SDU and State Hydraulic Works 13th Regional/2012-01 Project No. Keywords: Concrete Strength, P and S wave Velocities, Static, Dynamic, Young Modules

Hartree-Fock+BCS approach to unstable nuclei with the Skyrme force

International Nuclear Information System (INIS)

Tajima, Naoki

2001-01-01

We reanalyze the results of our extensive Hartree-Fock+BCS calculation from new points of view paying attention to the properties of unstable nuclei. The calculation has been done with the Skyrme SIII force for the ground and shape isomeric states of 1029 even-even nuclei ranging 2≤Z≤114. We also discuss the advantages of the employed three-dimensional Cartesian-mesh representation, especially on its remarkably high precision with apparently coarse meshes when applied to atomic nuclei. In Appendices we give the coefficients of finite-point numerical differentiation and integration formulae suitable for Cartesian mesh representation and elucidate the features of each formula and the differences from a method based on the Fourier transformation. (author)

Available states and available space: static properties that predict self-diffusivity of confined fluids

International Nuclear Information System (INIS)

Goel, Gaurav; Krekelberg, William P; Pond, Mark J; Truskett, Thomas M; Mittal, Jeetain; Shen, Vincent K; Errington, Jeffrey R

2009-01-01

Although classical density functional theory provides reliable predictions for the static properties of simple equilibrium fluids under confinement, a theory of comparative accuracy for the transport coefficients has yet to emerge. Nonetheless, there is evidence that knowledge of how confinement modifies static behavior can aid in forecasting dynamics. Specifically, recent molecular simulation studies have shown that the relationship between excess entropy and self-diffusivity of a bulk equilibrium fluid changes only modestly when the fluid is isothermally confined, indicating that knowledge of the former might allow semi-quantitative predictions of the latter. Do other static measures, such as those that characterize free or available volume, also strongly correlate with single-particle dynamics of confined fluids? Here, we investigate this question for both the single-component hard-sphere fluid and hard-sphere mixtures. Specifically, we use molecular simulations and fundamental measure theory to study these systems at approximately 10 3 equilibrium state points. We examine three different confining geometries (slit pore, square channel, and cylindrical pore) and the effects of particle packing fraction and particle–boundary interactions. Although average density fails to predict some key qualitative trends for the self-diffusivity of confined fluids, we provide strong empirical evidence that a new generalized measure of available volume for inhomogeneous fluids correlates excellently with self-diffusivity across a wide parameter space in these systems, approximately independently of the degree of confinement. An important consequence, which we demonstrate here, is that density functional theory predictions of this static property can be used together with knowledge of bulk fluid behavior to semi-quantitatively estimate the self-diffusion coefficient of confined fluids under equilibrium conditions

The semi-classical limit of the time dependent Hartree-Fock equation. II. The Wick symbol of the solution

OpenAIRE

Amour, Laurent; Khodja, Mohamed; Nourrigat, Jean

2011-01-01

We study the Wick symbol of a solution of the time dependent Hartree Fock equation, under weaker hypotheses than those needed for the Weyl symbol in the first paper with thesame title. With similar, we prove some kind of Ehrenfest theorem for observables that are not pseudo-differential operators.

Mean-field theory of nuclear structure and dynamics

International Nuclear Information System (INIS)

Negele, J.W.

1982-01-01

The physical and theoretical foundations are presented for the mean-field theory of nuclear structure and dynamics. Salient features of the many-body theory of stationary states are reviewed to motivate the time-dependent mean-field approximation. The time-dependent Hartree-Fock approximation and its limitations are discussed and general theoretical formulations are presented which yield time-dependent mean-field equations in lowest approximation and provide suitable frameworks for overcoming various conceptual and practical limitations of the mean-field theory. Particular emphasis is placed on recent developments utilizing functional integral techniques to obtain a quantum mean-field theory applicable to quantized eigenstates, spontaneous fission, the nuclear partition function, and scattering problems. Applications to a number of simple, idealized systems are presented to verify the approximations for solvable problems and to elucidate the essential features of mean-field dynamics. Finally, calculations utilizing moderately realistic geometries and interactions are reviewed which address heavy-ion collisions, fusion, strongly damped collisions, and fission

The role of the form factor and short-range correlation in the relativistic Hartree-Fock model for nuclear matter

International Nuclear Information System (INIS)

Hu, J.; Toki, H.; Wen, W.; Shen, H.

2010-01-01

The role of the form factor and short-range correlation in nuclear matter is studied within the relativistic Hartree-Fock approximation. We take, first, the mean-field approximation for meson fields and obtain the fluctuation terms of mesons to be used for the Fock energies. We introduce form factors in the meson-nucleon coupling vertices to take into account the finite-size effect of the nucleon. We use further the unitary correlation operator method for the treatment of the short-range correlation. The form factors of the size (Λ∝1.0 -2.0 GeV) of the nucleon-nucleon interaction cut down largely the contribution of the ρ-meson in the Fock term. The short-range correlation effect is not large but has a significant effect on the pion and ρ-meson energies in the relativistic Hartree-Fock approximation for nuclear matter. (orig.)

Strong semiclassical approximation of Wigner functions for the Hartree dynamics

KAUST Repository

Athanassoulis, Agissilaos; Paul, Thierry; Pezzotti, Federica; Pulvirenti, Mario

2011-01-01

We consider the Wigner equation corresponding to a nonlinear Schrödinger evolution of the Hartree type in the semiclassical limit h → 0. Under appropriate assumptions on the initial data and the interaction potential, we show that the Wigner function is close in L 2 to its weak limit, the solution of the corresponding Vlasov equation. The strong approximation allows the construction of semiclassical operator-valued observables, approximating their quantum counterparts in Hilbert-Schmidt topology. The proof makes use of a pointwise-positivity manipulation, which seems necessary in working with the L 2 norm and the precise form of the nonlinearity. We employ the Husimi function as a pivot between the classical probability density and the Wigner function, which - as it is well known - is not pointwise positive in general.

On particle emission in the time-dependent Hartree-Fock approximation

International Nuclear Information System (INIS)

Maedler, P.

1984-01-01

Investigations of fast particle emission in the time-dependent Hartree-Fock mean-field approximation (TDHF) have been performed for one-dimensional slab collisions. For a fixed target mass number and incident velocity the total yields of PEP exhibit pronounced srtructures as a function of the pro ectile mass number, which strongly correcate with the binding energy of the last nucleon in the projectnle. This is in explicit disagreement with experiment. The conclusion has been drawn that the Fermi-jet mechanism cannot be responsible for most of the fast particles observed in experiment, even if quantum diffraction is taken into account (as in TDHF). After PEP emission large amplitude density oscillations, which are the only possible modes in the slab geometry, are found to be damped by further particle emission

Transformation magneto-statics and illusions for magnets

Science.gov (United States)

Sun, Fei; He, Sailing

2014-10-01

Based on the form-invariant of Maxwell's equations under coordinate transformations, we extend the theory of transformation optics to transformation magneto-statics, which can design magnets through coordinate transformations. Some novel DC magnetic field illusions created by magnets (e.g. rescaling magnets, cancelling magnets and overlapping magnets) are designed and verified by numerical simulations. Our research will open a new door to designing magnets and controlling DC magnetic fields.

Theory of Nonlinear Dispersive Waves and Selection of the Ground State

International Nuclear Information System (INIS)

Soffer, A.; Weinstein, M.I.

2005-01-01

A theory of time-dependent nonlinear dispersive equations of the Schroedinger or Gross-Pitaevskii and Hartree type is developed. The short, intermediate and large time behavior is found, by deriving nonlinear master equations (NLME), governing the evolution of the mode powers, and by a novel multitime scale analysis of these equations. The scattering theory is developed and coherent resonance phenomena and associated lifetimes are derived. Applications include Bose-Einstein condensate large time dynamics and nonlinear optical systems. The theory reveals a nonlinear transition phenomenon, 'selection of the ground state', and NLME predicts the decay of excited state, with half its energy transferred to the ground state and half to radiation modes. Our results predict the recent experimental observations of Mandelik et al. in nonlinear optical waveguides

Multiple scattering theory for superconducting heterostructures

Energy Technology Data Exchange (ETDEWEB)

Ujfalussy, Balazs [Wigner Research Centre for Physics, Budapest (Hungary)

2016-07-01

We generalize the screened Korringa-Kohn-Rostoker method for solving the corresponding Kohn-Sham-Bogoliubov-de Gennes equations for surfaces and interfaces. As an application of the theory, we study the quasiparticle spectrum of Au overlayers on a Nb(100) host. We find that within the superconducting gap region, the quasiparticle spectrum consists of Andreev bound states with a dispersion which is closely connected to the underlying electronic structure of the overlayer. We also find that the spectrum has a strongly k-dependent induced gap. The properties of the gap are discussed in relation to the thickness of the overlayer, and it is shown that certain states do not participate in the Andreev scattering process. From the thickness dependence of the gap size we calculate the superconducting critical temperature of Au/Nb(100) heterostructures what we compare with with experiments. Moreover, predictions are made for similar heterostructures of other compounds.

Kohn's theorem in a superfluid Fermi gas with a Feshbach resonance

International Nuclear Information System (INIS)

Ohashi, Y.

2004-01-01

We investigate the dipole mode in a superfluid gas of Fermi atoms trapped in a harmonic potential. According to Kohn's theorem, the frequency of this collective mode is not affected by an interaction between the atoms and is always equal to the trap frequency. This remarkable property, however, does not necessarily hold in an approximate theory. We explicitly prove that the Hartree-Fock-Bogoliubov generalized random phase approximation (HFB-GRPA), including a coupling between fluctuations in the density and Cooper channels, is consistent with both Kohn's theorem as well as Goldstone's theorem. This proof can be immediately extended to the strong-coupling superfluid theory developed by Nozieres and Schmitt-Rink (NSR), where the effect of superfluid fluctuations is included within the Gaussian level. As a result, the NSR-GRPA formalism can be used to study collective modes in the BCS-BEC crossover region in a manner which is consistent with Kohn's theorem. We also include the effect of a Feshbach resonance and a condensate of the associated molecular bound states. A detailed discussion is given of the unusual nature of the Kohn mode eigenfunctions in a Fermi superfluid, in the presence and absence of a Feshbach resonance. When the molecular bosons feel a different trap frequency from the Fermi atoms, the dipole frequency is shown to depend on the strength of effective interaction associated with the Feshbach resonance

The static response function in Kohn-Sham theory: An appropriate basis for its matrix representation in case of finite AO basis sets

International Nuclear Information System (INIS)

Kollmar, Christian; Neese, Frank

2014-01-01

The role of the static Kohn-Sham (KS) response function describing the response of the electron density to a change of the local KS potential is discussed in both the theory of the optimized effective potential (OEP) and the so-called inverse Kohn-Sham problem involving the task to find the local KS potential for a given electron density. In a general discussion of the integral equation to be solved in both cases, it is argued that a unique solution of this equation can be found even in case of finite atomic orbital basis sets. It is shown how a matrix representation of the response function can be obtained if the exchange-correlation potential is expanded in terms of a Schmidt-orthogonalized basis comprising orbitals products of occupied and virtual orbitals. The viability of this approach in both OEP theory and the inverse KS problem is illustrated by numerical examples

Systematic study of even-even nuclei with Hartree-Fock+BCS method using Skyrme SIII force

Energy Technology Data Exchange (ETDEWEB)

Tajima, Naoki; Takahara, Satoshi; Onishi, Naoki [Tokyo Univ. (Japan). Coll. of Arts and Sciences

1997-03-01

We have applied the Hartree-Fock+BCS method with Skyrme SIII force formulated in a three-dimensional Cartesian-mesh representation to even-even nuclei with 2 {<=} Z {<=} 114. We discuss the results concerning the atomic masses, the quadrupole (m=0, 2) and hexadecapole (m=0, 2, 4) deformations, the skin thicknesses, and the halo radii. We also discuss the energy difference between oblate and prolate solutions and the shape difference between protons and neutrons. (author)

Ab initio Hartree-Fock study on surface desorption process in tritium release

International Nuclear Information System (INIS)

Taniguchi, M.; Tanaka, S.

1998-01-01

Dissociative adsorption of hydrogen on Li 2 O (110) surface has been investigated with ab initio Hartree-Fock quantum chemical calculation technique. Heat of adsorption and surface potential energy for H 2 dissociative adsorption were evaluated by calculating the total energy of the system. The calculated results on adsorption heat indicated that H 2 adsorption is endothermic. However, when an oxygen vacancy exists adjacent to the adsorption site, the heat of adsorption became less endothermic and the activation energy required to dissociate the H-H bonding was smaller than that for the terrace site. This is considered to be caused by the excess charge localized near the defect. (orig.)

Z-dependent perturbation theory and its application to polyatomic molecules

International Nuclear Information System (INIS)

Galvan, D.H.

1986-01-01

Z-dependent perturbation theory is applied to study the ground states of simple diatomic and triatomic molecules in order to calculate the total third-order energies for these systems. The systems studied are H 2 + , H 2 , H 3 + , HeH +2 , HeH + , and HeH 2 +2 . The total energies are compared with exact energy values, as well as Hartree-Fock values, and the author's results are a considerable improvement over second-order energies for most internuclear distances, and consistently better than Hartree-Fock calculations for all internuclear distances. Compared with variational methods, this method is simpler and more efficient. In order to calculate total energies up to third order, the wave functions necessary will be two-center, one electron or one-center, two-electron wave functions, at most. Hence, the most complicated integrals that have to be performed are three-center, two-electron integrals, and four-center, one-electron integrals, no matter how complex the molecular system. More importantly, the results obtained for the one-electron diatomic molecular ion are directly incorporated into the calculations for polyatomic systems

Modeling molecule-plasmon interactions using quantized radiation fields within time-dependent electronic structure theory

Energy Technology Data Exchange (ETDEWEB)

Nascimento, Daniel R.; DePrince, A. Eugene, E-mail: deprince@chem.fsu.edu [Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306-4390 (United States)

2015-12-07

We present a combined cavity quantum electrodynamics/ab initio electronic structure approach for simulating plasmon-molecule interactions in the time domain. The simple Jaynes-Cummings-type model Hamiltonian typically utilized in such simulations is replaced with one in which the molecular component of the coupled system is treated in a fully ab initio way, resulting in a computationally efficient description of general plasmon-molecule interactions. Mutual polarization effects are easily incorporated within a standard ground-state Hartree-Fock computation, and time-dependent simulations carry the same formal computational scaling as real-time time-dependent Hartree-Fock theory. As a proof of principle, we apply this generalized method to the emergence of a Fano-like resonance in coupled molecule-plasmon systems; this feature is quite sensitive to the nanoparticle-molecule separation and the orientation of the molecule relative to the polarization of the external electric field.

Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory.

Science.gov (United States)

Stoyanova, Alexandrina; Teale, Andrew M; Toulouse, Julien; Helgaker, Trygve; Fromager, Emmanuel

2013-10-07

The alternative separation of exchange and correlation energies proposed by Toulouse et al. [Theor. Chem. Acc. 114, 305 (2005)] is explored in the context of multi-configuration range-separated density-functional theory. The new decomposition of the short-range exchange-correlation energy relies on the auxiliary long-range interacting wavefunction rather than the Kohn-Sham (KS) determinant. The advantage, relative to the traditional KS decomposition, is that the wavefunction part of the energy is now computed with the regular (fully interacting) Hamiltonian. One potential drawback is that, because of double counting, the wavefunction used to compute the energy cannot be obtained by minimizing the energy expression with respect to the wavefunction parameters. The problem is overcome by using short-range optimized effective potentials (OEPs). The resulting combination of OEP techniques with wavefunction theory has been investigated in this work, at the Hartree-Fock (HF) and multi-configuration self-consistent-field (MCSCF) levels. In the HF case, an analytical expression for the energy gradient has been derived and implemented. Calculations have been performed within the short-range local density approximation on H2, N2, Li2, and H2O. Significant improvements in binding energies are obtained with the new decomposition of the short-range energy. The importance of optimizing the short-range OEP at the MCSCF level when static correlation becomes significant has also been demonstrated for H2, using a finite-difference gradient. The implementation of the analytical gradient for MCSCF wavefunctions is currently in progress.

Transformed number states from a generalized Bogoliubov transformation and their relationships to the eigenstates of the Kossakowski-Lindblad equation

International Nuclear Information System (INIS)

Tay, B A

2011-01-01

We use a generalized Bogoliubov transformation to construct a set of transformed occupation number states of the harmonic oscillator in the Liouville space. General expressions for the expansion coefficients of these states in the bare number basis are obtained and the properties of these states investigated. The transformation is non-dynamical in nature and divides the transformed basis into disconnected correlation subspaces under the transformation. The basis is complete and orthonormal. Elements of the basis are in general mixed states, and the state with the lowest number indices is the thermal vacuum. Since the Kossakowski-Lindblad (KL) equation remains form invariant under the same transformation, the transformation parameter can be identified to the thermal parameter of the master equation. The transformed states then acquire thermal property through this connection. We also work out the explicit expressions of the transformation matrices between the transformed states and the eigenstates of the KL equation for different temperatures.

Theory of hot and rotating nuclei within the static path approximation

International Nuclear Information System (INIS)

Ansari, A.

1995-01-01

For the description of hot and rotating nuclei the static path approximation to the path integral representation of the partition function is at present the best practicable approach incorporating rigorously the statistical fluctuations in nuclear shape degrees of freedom. The paper briefly discusses the method and present a few of the recent results on level densities and GDR (giant dipole resonance) γ-absorption cross sections. (author). 22 refs., 2 figs

Prediction of beauty particle masses with the heavy quark effective theory

International Nuclear Information System (INIS)

Aglietti, U.

1992-01-01

Using symmetry properties of the static theory for heavy quarks, the spectrum of beauty particles is predicted in terms of the spectrum of charmed particles. A simple technique for cancelling spin dependent corrections to the static theory is explained and systematically applied. (orig.)

Time-Dependent Hartree-Fock Approach to Nuclear Pasta at Finite Temperature

International Nuclear Information System (INIS)

Schuetrumpf, B; Maruhn, J A; Klatt, M A; Mecke, K; Reinhard, P-G; Iida, K

2013-01-01

We present simulations of neutron-rich matter at subnuclear densities, like supernova matter, with the time-dependent Hartree-Fock approximation at temperatures of several MeV. The initial state consists of α particles randomly distributed in space that have a Maxwell-Boltzmann distribution in momentum space. Adding a neutron background initialized with Fermi distributed plane waves the calculations reflect a reasonable approximation of astrophysical matter. This matter evolves into spherical, rod-like, and slab-like shapes and mixtures thereof. The simulations employ a full Skyrme interaction in a periodic three-dimensional grid. By an improved morphological analysis based on Minkowski functionals, all eight pasta shapes can be uniquely identified by the sign of only two valuations, namely the Euler characteristic and the integral mean curvature.

Time-Dependent Hartree-Fock Approach to Nuclear Pasta at Finite Temperature

Science.gov (United States)

Schuetrumpf, B.; Klatt, M. A.; Iida, K.; Maruhn, J. A.; Mecke, K.; Reinhard, P.-G.

2013-03-01

We present simulations of neutron-rich matter at subnuclear densities, like supernova matter, with the time-dependent Hartree-Fock approximation at temperatures of several MeV. The initial state consists of α particles randomly distributed in space that have a Maxwell-Boltzmann distribution in momentum space. Adding a neutron background initialized with Fermi distributed plane waves the calculations reflect a reasonable approximation of astrophysical matter. This matter evolves into spherical, rod-like, and slab-like shapes and mixtures thereof. The simulations employ a full Skyrme interaction in a periodic three-dimensional grid. By an improved morphological analysis based on Minkowski functionals, all eight pasta shapes can be uniquely identified by the sign of only two valuations, namely the Euler characteristic and the integral mean curvature.

Skyrme-Hartree-Fock in the realm of nuclear mean field models

International Nuclear Information System (INIS)

Reinhard, P.G.; Reiss, C.; Maruhn, J.; Bender, M.; Buervenich, T.; Greiner, W.

2000-01-01

We discuss and compare two brands of nuclear mean field models, the Skyrme-Hartree-Fock scheme (SHF) and the relativistic mean field model (RMF). Similarities and differences are worked out on a formal basis and with respect to the models performance in describing nuclear data. The bulk observables of stable nuclei are all described very well. Differences come up when extrapolating to exotic nuclei. The typically larger asymmetry energy in RMF leads to a larger neutron skin. Superheavy nuclei are found to be very sensitive on the single particle levels particularly on the spin orbit splitting. Ground state correlations from collective surface vibrations can have a significant effect on difference observables, as two-nucleon separation energy and two-nucleon shell gap. (author)

Time-dependent Hartree-Fock calculation of the escape width of the giant monopole resonance in 16O

International Nuclear Information System (INIS)

Pacheco, J.M.; Maglione, E.; Broglia, R.A.

1988-01-01

The damping of the giant monopole resonance in 16 O is calculated within the framework of the time-dependent Hartree-Fock approximation. The strength function contains two peaks, centered at around 25 and 33 MeV, with escape widths of ∼11 and ∼2 MeV, associated with the 1p(0p) -1 and 1s(0s) -1 configurations, respectively

Analytical general solutions for static wormholes in f(R,T) gravity

Science.gov (United States)

Moraes, P. H. R. S.; Correa, R. A. C.; Lobato, R. V.

2017-07-01

Originally proposed as a tool for teaching the general theory of relativity, wormholes are today approached in many different ways and are seeing as an efficient alternative for interstellar and time travel. Attempts to achieve observational signatures of wormholes have been growing as the subject has become more and more popular. In this article we investigate some f(R,T) theoretical predictions for static wormholes, i.e., wormholes whose throat radius can be considered a constant. Since the T-dependence in f(R,T) gravity is due to the consideration of quantum effects, a further investigation of wormholes in such a theory is well motivated. We obtain the energy conditions of static wormholes in f(R,T) gravity and apply an analytical approach to find their physical and geometrical solutions. We highlight that our results are in agreement with previous solutions and assumptions presented in the literature.

Analytical general solutions for static wormholes in f ( R , T ) gravity

Energy Technology Data Exchange (ETDEWEB)

Moraes, P.H.R.S.; Correa, R.A.C.; Lobato, R.V., E-mail: moraes.phrs@gmail.com, E-mail: fis04132@gmail.com, E-mail: ronaldo.lobato@icranet.org [ITA-Instituto Tecnológico de Aeronáutica, 12228-900, São José dos Campos, SP (Brazil)

2017-07-01

Originally proposed as a tool for teaching the general theory of relativity, wormholes are today approached in many different ways and are seeing as an efficient alternative for interstellar and time travel. Attempts to achieve observational signatures of wormholes have been growing as the subject has become more and more popular. In this article we investigate some f ( R , T ) theoretical predictions for static wormholes, i.e., wormholes whose throat radius can be considered a constant. Since the T -dependence in f ( R , T ) gravity is due to the consideration of quantum effects, a further investigation of wormholes in such a theory is well motivated. We obtain the energy conditions of static wormholes in f ( R , T ) gravity and apply an analytical approach to find their physical and geometrical solutions. We highlight that our results are in agreement with previous solutions and assumptions presented in the literature.

A new formulation of the effective theory for heavy particles

International Nuclear Information System (INIS)

Aglietti, U.; Capitani, S.

1994-01-01

We derive the effective theories for heavy particles with a functional integral approach by integrating away the states with high velocity and with high virtuality. This formulation is non-perturbative and has a close connection with the Wilson renormalization group transformation. The fixed point hamiltonian of our transformation coincides with the static hamiltonian and irrelevant operators can be identified with the usual 1/M corrections to the static theory. No matching condition has to be imposed between the full and the static theory operators with our approach. The values of the matching constants come out as a dynamical effect of the renormalization group flow. ((orig.))

Variational configuration interaction methods and comparison with perturbation theory

International Nuclear Information System (INIS)

Pople, J.A.; Seeger, R.; Krishnan, R.

1977-01-01

A configuration interaction (CI) procedure which includes all single and double substitutions from an unrestricted Hartree-Fock single determinant is described. This has the feature that Moller-Plesset perturbation results to second and third order are obtained in the first CI iterative cycle. The procedure also avoids the necessity of a full two-electron integral transformation. A simple expression for correcting the final CI energy for lack of size consistency is proposed. Finally, calculations on a series of small molecules are presented to compare these CI methods with perturbation theory

Correlation Theory of Static and Dynamic Properties

DEFF Research Database (Denmark)

Lindgård, Per-Anker; Yang, D.

1980-01-01

A simple and practical Green's function theory, including correlations by the memory function technique, is developed for a general magnetic Hamiltonian yielding the exact results at T → 0 and T → ∞ and giving results for any q, ω and T which are considerably more accurate than obtained by the RPA...

Structure factors for tunneling ionization rates of molecules: General Hartree-Fock-based integral representation

Science.gov (United States)

Madsen, Lars Bojer; Jensen, Frank; Dnestryan, Andrey I.; Tolstikhin, Oleg I.

2017-07-01

In the leading-order approximation of the weak-field asymptotic theory (WFAT), the dependence of the tunneling ionization rate of a molecule in an electric field on its orientation with respect to the field is determined by the structure factor of the ionizing molecular orbital. The WFAT yields an expression for the structure factor in terms of a local property of the orbital in the asymptotic region. However, in general quantum chemistry approaches molecular orbitals are expanded in a Gaussian basis which does not reproduce their asymptotic behavior correctly. This hinders the application of the WFAT to polyatomic molecules, which are attracting increasing interest in strong-field physics. Recently, an integral-equation approach to the WFAT for tunneling ionization of one electron from an arbitrary potential has been developed. The structure factor is expressed in an integral form as a matrix element involving the ionizing orbital. The integral is not sensitive to the asymptotic behavior of the orbital, which resolves the difficulty mentioned above. Here, we extend the integral representation for the structure factor to many-electron systems treated within the Hartree-Fock method and show how it can be implemented on the basis of standard quantum chemistry software packages. We validate the methodology by considering noble-gas atoms and the CO molecule, for which accurate structure factors exist in the literature. We also present benchmark results for CO2 and for NH3 in the pyramidal and planar geometries.

Theory of superfluidity macroscopic quantum waves

International Nuclear Information System (INIS)

Ventura, I.

1978-10-01

A new description of superfluidity is proposed, based upon the fact that Bogoliubov's theory of superfluidity exhibits some so far unsuspected macroscopic quantum waves (MQWs), which have a topological nature and travel within the fluid at subsonic velocities. To quantize the bounded quasi-particles the field theoretic version of the Bohr-Sommerfeld quantization rule, is employed and also resort to a variational computation. In an instantaneous configuration the MQWs cut the condensate into blocks of phase, providing, by analogy with ferromagnetism, a nice explanation of what could be the lambda-transition. A crude estimate of the critical temperature gives T sub(c) approximately equal to 2-4K. An attempt is made to understand Tisza's two-fluid model in terms of the MQWs, and we rise the conjecture that they play an important role in the motion of second. We present also a qualitative prediction concerning to the behavior of the 'phononroton' peak below 1.0K, and propose two experiments to look for MQWs [pt

Stability of thermal HFB and dissipative thermal RPA

CERN Document Server

Tanabe, K

1999-01-01

It is shown that, as for a Nilsson + pairing model, the extended stability condition of the thermal Hartree-Fock-Bogoliubov (THFB) solution coincides with the one of the thermal RPA (TRPA) solution unless the pairing constant G is too large. As possible extensions of the TRPA equation in alternative ways describing thermal fluctuation effect, the extended TRPA (ETRPA) and the dissipative TRPA (DTRPA) are discussed. Furthermore, the general microscopic framework of the TRPA predicts the saturation and decrease of giant resonance width in high temperature limit, i.e. the fragmentation width GAMMA sub f propor to(kT) sup ( sup - sup 3 sup ( sup 2 sup ) sup ) and the spreading width GAMMA suparrow down propor to(kT) sup ( sup - sup 1 sup ( sup 2 sup ) sup ).

β-decay rates of r-process nuclei in the relativistic quasiparticle random phase approximation

International Nuclear Information System (INIS)

Niksic, T.; Marketin, T.; Vretenar, D.; Paar, N.; Ring, P.

2005-01-01

The fully consistent relativistic proton-neutron quasiparticle random phase approximation (PN-RQRPA) is employed in the calculation of β-decay half-lives of neutron-rich nuclei in the N≅50 and N≅82 regions. A new density-dependent effective interaction, with an enhanced value of the nucleon effective mass, is used in relativistic Hartree-Bogoliubov calculation of nuclear ground states and in the particle-hole channel of the PN-RQRPA. The finite range Gogny D1S interaction is employed in the T=1 pairing channel, and the model also includes a proton-neutron particle-particle interaction. The theoretical half-lives reproduce the experimental data for the Fe, Zn, Cd, and Te isotopic chains but overestimate the lifetimes of Ni isotopes and predict a stable 132 Sn

Modeling a nucleon system: static and dynamical properties - density fluctuations

International Nuclear Information System (INIS)

Idier, D.

1997-01-01

This thesis sets forth a quasi-particle model for the static and dynamical properties of nuclear matter. This model is based on a scale ratio of quasi-particle to nucleons and the projection of the semi-classical distribution on a coherent Gaussian state basis. The first chapter is dealing with the transport equations, particularly with the Vlasov equation for Wigner distribution function. The second one is devoted to the statics of nuclear matter. Here, the sampling effect upon the nuclear density is treated and the state equation of the Gaussian fluid is compared with that given by Hartree-Fock approximation. We define state equation as the relationship between the nucleon binding energy and density, for a given temperature. The curvature around the state equation minimum of the quasi-particle system is shown to be related to the speed of propagation of density perturbation. The volume energy and the surface properties of a (semi-)infinite nucleon system are derived. For the resultant saturated auto-coherent semi-infinite system of quasi-particles the surface coefficient appearing in the mass formula is extracted as well as the system density profile. The third chapter treats the dynamics of the two-particle residual interactions. The effect of different parameters on relaxation of a nucleon system without a mean field is studied by means of a Eulerian and Lagrangian modeling. The fourth chapter treats the volume instabilities (spinodal decomposition) in nuclear matter. The quasi-particle systems, initially prepared in the spinodal region of the utilized interaction, are set to evolve. It is shown then that the scale ratio acts upon the amount of fluctuations injected in the system. The inhomogeneity degree and a proper time are defined and the role of collisions in the spinodal decomposition as well as that of the initial temperature and density, are investigated. Assuming different effective macroscopic interactions, the influence of quantities as

The Hartree-Fock approximation for s-d shell even-even nuclei with N different of Z

International Nuclear Information System (INIS)

Oliveira, P.C. de.

1981-02-01

Using the Hartree-Fock approximation method for 22 Ne, 26 Mg and 30 Si nuclei with different kinds of two-body interactions, the electric quadrupole moments and projected energy levels, of angular momentum J=0,2,4,6..., are determined. The Peierls-Yoccoz projection m ethod is used to determine the wave function with well-defined angular momentum. A comparison is made, with the experimental results and the ones obtained by other authors. (Author) [pt

Static universe filled with spinning matter and magnetic field

Energy Technology Data Exchange (ETDEWEB)

Kuchowicz, Br [Warsaw Univ. (Poland). Dept. of Radiochemistry and Radiation Chemistry

1955-08-05

A static model of the universe is presented in the framework of Einstein-Cartan theory (ECT). The presence of aligned spins and magnetic field makes the model anisotropic. An expression is given for the radius of the universe. The model is classical and does not take into account the effects of pair creation. The validity of this model is discussed.

Order parameters in the Landau–de Gennes theory – the static and dynamic scenarios

KAUST Repository

Majumdar, Apala

2011-02-17

We obtain quantitative estimates for the scalar order parameters of liquid crystal configurations in three-dimensional geometries, within the Landau-de Gennes framework. We consider both static equilibria and non-equilibrium dynamics and we include external fields and surface anchoring energies in our formulation. Using maximum principle-type arguments, we obtain explicit bounds for the corresponding scalar order parameters in both static and dynamic situations; these bounds are given in terms of the material-dependent thermotropic coefficients, electric field strength and surface anchoring coefficients. These bounds provide estimates for the degree of orientational ordering, quantify the competing effects of the different energetic contributions and can be used to test the accuracy of numerical simulations. © 2011 Taylor & Francis.

Order parameters in the Landau–de Gennes theory – the static and dynamic scenarios

KAUST Repository

Majumdar, Apala

2011-01-01

We obtain quantitative estimates for the scalar order parameters of liquid crystal configurations in three-dimensional geometries, within the Landau-de Gennes framework. We consider both static equilibria and non-equilibrium dynamics and we include external fields and surface anchoring energies in our formulation. Using maximum principle-type arguments, we obtain explicit bounds for the corresponding scalar order parameters in both static and dynamic situations; these bounds are given in terms of the material-dependent thermotropic coefficients, electric field strength and surface anchoring coefficients. These bounds provide estimates for the degree of orientational ordering, quantify the competing effects of the different energetic contributions and can be used to test the accuracy of numerical simulations. © 2011 Taylor & Francis.

Gaussian-3 theory using scaled energies

International Nuclear Information System (INIS)

Curtiss, Larry A.; Raghavachari, Krishnan; Redfern, Paul C.; Pople, John A.

2000-01-01

A modification of Guassian-3 (G3) theory using multiplicative scale factors, instead of the additive higher level correction, is presented. In this method, referred to as G3S, the correlation energy is scaled by five parameters and the Hartree-Fock energy by one parameter. The six parameters are fitted to the G2/97 test set of 299 energies and the resulting mean absolute deviation from experiment is 0.99 kcal/mol compared to 1.01 kcal/mol for G3 theory. The G3S method has the advantage compared to G3 theory in that it can be used for studying potential energy surfaces where the products and reactants have a different number of paired electrons. In addition, versions of the computationally less intensive G3(MP3) and G3(MP2) methods that use scaled energies are also presented. These methods, referred to as G3S(MP3) and G3S(MP2), have mean absolute deviations of 1.16 and 1.35 kcal/mol, respectively. (c) 2000 American Institute of Physics

Microscopic theory of nuclear collective dynamics

International Nuclear Information System (INIS)

Sakata, Fumihiko; Marumori, Toshio; Hashimoto, Yukio; Tsukuma, Hidehiko; Yamamoto, Yoshifumi; Iwasawa, Kazuo.

1990-10-01

A recent development of the INS-TSUKUBA joint research project on large-amplitude collective motion is summarized by putting special emphasis on an inter-relationship between quantum chaos and nuclear spectroscopy. Aiming at introducing various concepts used in this lecture, we start with recapitulating the semi-classical theory of nuclear collective dynamics formulated within the time-dependent Hartree-Fock (TDHF) theory. The central part of the semi-classical theory is provided by the self-consistent collective coordinate (SCC) method which has been developed to properly take account of the non-linear dynamics specific for the finite many-body quantum system. A decisive role of the level crossing dynamics on the order-to-chaos transition of collective motion is discussed in detail. Extending the basic idea of the semi-classical theory, we discuss a full quantum theory of nuclear collective dynamics which allows us to properly define a concept of the quantum integrability as well as the quantum chaoticity for each eigenfunction. The lecture is arranged so as to clearly show the similar structure between the semi-classical and quantum theories of nuclear collective dynamics. Using numerical calculations, we illustrate what the quantum chaos for each eigenfunction means and relate it to the usual definition of quantum chaos for nearest neighbor level spacing statistics based on the random matrix theory. (author)

Asymptotically flat black holes in Horndeski theory and beyond

Energy Technology Data Exchange (ETDEWEB)

Babichev, E.; Charmousis, C.; Lehébel, A., E-mail: eugeny.babichev@th.u-psud.fr, E-mail: christos.charmousis@th.u-psud.fr, E-mail: antoine.lehebel@th.u-psud.fr [Laboratoire de Physique Théorique, CNRS, Univ. Paris-Sud, Université Paris-Saclay, 91405 Orsay (France)

2017-04-01

We find spherically symmetric and static black holes in shift-symmetric Horndeski and beyond Horndeski theories. They are asymptotically flat and sourced by a non trivial static scalar field. The first class of solutions is constructed in such a way that the Noether current associated with shift symmetry vanishes, while the scalar field cannot be trivial. This in certain cases leads to hairy black hole solutions (for the quartic Horndeski Lagrangian), and in others to singular solutions (for a Gauss-Bonnet term). Additionally, we find the general spherically symmetric and static solutions for a pure quartic Lagrangian, the metric of which is Schwarzschild. We show that under two requirements on the theory in question, any vacuum GR solution is also solution to the quartic theory. As an example, we show that a Kerr black hole with a non-trivial scalar field is an exact solution to these theories.

Genealogical electronic coupling procedure incorporating the Hartree--Fock interacting space and suitable for degenerate point groups. Application to excited states of BH3

International Nuclear Information System (INIS)

Swope, W.C.; Schaefer, H.F. III; Yarkony, D.R.

1980-01-01

The use of Clebsch--Gordan-type coupling coefficients for finite point groups is applied to the problem of constructing symmetrized N-electron wave functions (configurations) for use by the Hartree--Fock SCF and CI methods of determining electronic wave functions for molecular systems. The configurations are eigenfunctions of electronic spin operators, and transform according to a particular irreducible representation of the relevant group of spatial operations which leave the Born--Oppenheimer Hamiltonian invariant. The method proposed for constructing the configurations involves a genealogical coupling procedure. It is particularly useful for studies of molecules which belong to a group which has multiply degenerate irreducible representations. The advantage of the method is that it results in configurations which are real linear combinations of determinants of real symmetry orbitals. This procedure for constructing configurations also allows for the identification of configurations which have no matrix element of the Hamiltonian with a reference configuration. It is therefore possible to construct a Hartree--Fock interacting space of configurations which can speed the convergence of a CI wave function. The coupling method is applied to a study of the ground and two excited electronic states of BH 3 in its D/sub 3h/ geometry. The theoretical approach involved Hartree--Fock SCF calculations followed by single and double substitution CI calculations, both of which employed double-zeta plus polarization quality basis sets

Ab-initio Hartree-Fock study of tritium desorption from Li{sub 2}O

Energy Technology Data Exchange (ETDEWEB)

Taniguchi, Masaki; Tanaka, Satoru [Tokyo Univ. (Japan). Faculty of Engineering

1998-03-01

Dissociative adsorption of hydrogen on Li{sub 2}O (110) surface has been investigated with ab-initio Hartree-Fock quantum chemical calculation technique. Heat of adsorption and potential energy surface for H{sub 2} dissociative adsorption was evaluated by calculating the total energy of the system. Calculation results on adsorption heat indicated that H{sub 2} adsorption is endothermic. However, when oxygen vacancy exists adjacent to the adsorption sites, heat of adsorption energy became less endothermic and the activation energy required to dissociate the H-H bonding was smaller than that for the terrace site. This is considered to be caused by the excess charge localized near the defect. (author)

On scattering of scalar waves in static space-times, particularly Schwarzschild

International Nuclear Information System (INIS)

Beig, R.

1982-01-01

This paper aims at laying foundations of a rigorous scattering theory for scalar waves in a static space-time. The treatment includes geometries which can be thought of as representing the exterior of a black hole. Schwarzschild space-time, as a particular example, is studied in more detail. (Auth.)

Single determinantal reaction theory as a Schroedinger analog: the time-dependent S-matrix Hartree-Fock method

International Nuclear Information System (INIS)

Griffin, J.J.; Lichtner, P.C.; Dworzecka, M.; Kan, K.K.

1979-01-01

It is suggested that the TDHF method be viewed, not as an approximation to but as a model of the exact Schroedinger system; that is, as a gedanken many-body experiment whose analysis with digital computers provides data worthy in itself of theoretical study. From such a viewpoint attention is focused on the structural analogies of the TDHF system with the exact theory rather than upon its quantitative equivalence, and the TDHF many-body system is studied as a challenge of its own which, although much simpler than the realistic problem, may still offer complexity enough to educate theorists in the present state of knowledge. In this spirit, the TDHF description of continuum reactions can be restructured from an initial-value problem into a form analogous to the S-matrix version of the Schroedinger theory. The resulting TD-S-HF theory involves only self-consistent single determinantal solutions of the TDHF equations and invokes time averaging to obtain a consistent interpretation of the TDHF analogs of quantities which are constant in the exact theory, such as the S-matrix and the asymptotic reaction channel characteristics. Periodic solutions then play the role of stationary eigenstates in the construction of suitable asymptotic reaction channels. If these periodic channel states occur only at discrete energies, then the resulting channels are mutually orthogonal (on the time average) and the theory exhibits a structure fully analogous to the exact theory. In certain special cases where the periodic solutions are known to occur as an energy continuum, the requirement that the periodicity of the channel solutions be gauge invariant provides a natural requantization condition which (suggestively) turns out to be identical with the Bohr-Sommerfeld quantization rule. 11 references

New static solutions in f(T) theory

Energy Technology Data Exchange (ETDEWEB)

Daouda, M.H.; Rodrigues, Manuel E. [Universidade Federal do Espirito Santo, Centro de Ciencias Exatas, Departamento de Fisica, Vitoria, ES (Brazil); Houndjo, M.J.S. [Universidade Federal da Bahia, Instituto de Fisica, Salvador, BA (Brazil)

2011-11-15

We consider the equations of motion of an anisotropic space-time in f(T) theory, where T is the torsion. New spherically symmetric solutions of black holes and wormholes are obtained with a constant torsion and for the cases for which the radial pressure is proportional to a real constant, to some algebraic functions f(T) and their derivatives f{sub T}(T), or vanishes identically. (orig.)

Role of temperature on static correlational properties in a spin-polarized electron gas

Energy Technology Data Exchange (ETDEWEB)

Arora, Priya; Moudgil, R. K., E-mail: rkmoudgil@kuk.ac.in [Department of Physics, Kurukshetra University, Kurukshetra – 136 119 (India); Kumar, Krishan [S. D. College (Lahore), Ambala Cantt. - 133001 (India)

2016-05-06

We have studied the effect of temperature on the static correlational properties of a spin-polarized three-dimensional electron gas (3DEG) over a wide coupling and temperature regime. This problem has been very recently studied by Brown et al. using the restricted path-integral Monte Carlo (RPIMC) technique in the warm-dense regime. To this endeavor, we have used the finite temperature version of the dynamical mean-field theory of Singwi et al, the so-called quantum STLS (qSTLS) approach. The static density structure factor and the static pair-correlation function are calculated, and compared with the RPIMC simulation data. We find an excellent agreement with the simulation at high temperature over a wide coupling range. However, the agreement is seen to somewhat deteriorate with decreasing temperature. The pair-correlation function is found to become small negative for small electron separation. This may be attributed to the inadequacy of the mean-field theory in dealing with the like spin electron correlations in the strong-coupling domain. A nice agreement with RPIMC data at high temperature seems to arise due to weakening of both the exchange and coulomb correlations with rising temperature.

Static Isolated Horizons: SU(2 Invariant Phase Space, Quantization, and Black Hole Entropy

Directory of Open Access Journals (Sweden)

Alejandro Perez

2011-03-01

Full Text Available We study the classical field theoretical formulation of static generic isolated horizons in a manifestly SU(2 invariant formulation. We show that the usual classical description requires revision in the non-static case due to the breaking of diffeomorphism invariance at the horizon leading to the non-conservation of the usual pre-symplectic structure. We argue how this difficulty could be avoided by a simple enlargement of the field content at the horizon that restores diffeomorphism invariance. Restricting our attention to static isolated horizons we study the effective theories describing the boundary degrees of freedom. A quantization of the horizon degrees of freedom is proposed. By defining a statistical mechanical ensemble where only the area aH of the horizon is fixed macroscopically—states with fluctuations away from spherical symmetry are allowed—we show that it is possible to obtain agreement with the Hawkings area law (S = aH /(4l 2p without fixing the Immirzi parameter to any particular value: consistency with the area law only imposes a relationship between the Immirzi parameter and the level of the Chern-Simons theory involved in the effective description of the horizon degrees of freedom.

Some implications of the Hartree product treatment of the quantum nuclei in the ab initio nuclear–electronic orbital methodology

Energy Technology Data Exchange (ETDEWEB)

Gharabaghi, Masumeh [Faculty of Chemical and Petroleum Sciences, Shahid Beheshti University, G. C., Evin, Tehran, 19839, P.O. Box 19395-4716 (Iran, Islamic Republic of); Shahbazian, Shant, E-mail: chemist_shant@yahoo.com [Department of Physics, Shahid Beheshti University, G. C., Evin, Tehran, 19839, P.O. Box 19395-4716 (Iran, Islamic Republic of)

2016-12-09

In this letter the conceptual and computational implications of the Hartree product type nuclear wavefunction introduced recently within the context of the ab initio non-Born–Oppenheimer Nuclear–electronic orbital (NEO) methodology are considered. It is demonstrated that this wavefunction may imply a pseudo-adiabatic separation of the nuclei and electrons and each nucleus is conceived as a quantum oscillator while a non-Coulombic effective Hamiltonian is deduced for electrons. Using the variational principle this Hamiltonian is employed to derive a modified set of single-component Hartree–Fock equations which are equivalent to the multi-component version derived previously within the context of the NEO and, easy to be implemented computationally. - Highlights: • The Hartree product wavefunction is used for the quantum nuclei of a molecule. • With this wavefunction quantum nuclei may be conceived as quantum oscillators. • Using variational integral, non-Coulomb effective electronic Hamiltonian was derived. • A set of modified Hartree–Fock equations were derived from this Hamiltonian. • The derived equations are equivalent to the multi-component Hartree–Fock equations.

Fractional quantum Hall effect: Construction of the Hartree-Fock state by using translational covariance

International Nuclear Information System (INIS)

Ferrari, R.; I.N.F.N., Trento

1994-01-01

The formalism introduced in a previous paper is used for discussing the Coulomb interaction of many electrons moving in two space-dimensions in the presence of a strong magnetic field. The matrix element of the coulomb interaction is evaluated in the new basis, whose states are invariant under discrete translations. This paper is devoted to the case of low filling factor, thus the authors limit themselves to the lowest Landau level and to spins all oriented along the magnetic field. For the case of filling factor ν f = 1/u they give an Ansatz on the state of many electrons which provides a good approximated solution of the Hartree-Fock equation. For general filling factor ν f = u'/u a trial state is given which converges very rapidly to a solution of the self-consistent equation. They generalize the Hartree-Fock equation by considering some correlation: all quantum states are allowed for the u' electrons with the same translation quantum numbers. Numerical results are given for the mean energy and the energy bands, for some values of the filling factor (ν f = 1/2, 1/3, 2/3, 1/4, 3/4, 1/5, 2/5, 3/5, 4/5). The results agree numerically with the Charge Density Wave approach. The boundary conditions are shown to be very important: only large systems (degeneracy of Landau level over 200) are not affected by the boundaries. Therefore results obtained on small scale systems are somewhat unreliable. The relevance of the results for the Fractional Quantum Hall Effect is briefly discussed

Higher-order relationship between eigen-value separation and static flux tilts

International Nuclear Information System (INIS)

Beckner, W.D.

1975-01-01

Spatial kinetics phenomena in nuclear reactors, such as xenon-induced spatial flux oscillations, are currently being analyzed using the higher harmonic solutions to the static reactor balance equation. An important parameter in such an analysis is a global quantity called eigenvalue separation. It is desirable to be able to experimentally measure this parameter in power reactors in order to confirm design calculations. Since spatial distortions in the flux shape depend on the eigenvalue separation of the reactor, an attempt has been made previously to use this fact as a means of measuring the parameter. It was postulated that an induced flux distortion or ''static flux tilt'' could be measured and theoretically related to eigenvalue separation. Unfortunately, the behavior of experimental data did not exactly agree with theoretical predictions, and values of the parameter found using the original static flux tilt technique were consistently low. The theory has been re-evaluated here and the previously observed discrepancy eliminated. Techniques have been also developed to allow for more accurate interpretation of experimental data. In order to make the method applicable to real systems, the theory has been extended to two spatial dimensions; extension to three dimensions follows directly. Possible trouble areas have been investigated, and experimental procedures for use of the technique to measure the eigenvalue separation in power reactors are presented

Relativistic mean-field theory for unstable nuclei with non-linear σ and ω terms

International Nuclear Information System (INIS)

Sugahara, Y.; Toki, H.

1994-01-01

We search for a new parameter set for the description of stable as well as unstable nuclei in the wide mass range within the relativistic mean-field theory. We include a non-linear ω self-coupling term in addition to the non-linear σ self-coupling terms, the necessity of which is suggested by the relativistic Brueckner-Hartree-Fock (RBHF) theory of nuclear matter. We find two parameter sets, one of which is for nuclei above Z=20 and the other for nuclei below that. The calculated results agree very well with the existing data for finite nuclei. The parameter set for the heavy nuclei provides the equation of state of nuclear matter similar to the one of the RBHF theory. ((orig.))

Covariant density functional theory: The role of the pion

International Nuclear Information System (INIS)

Lalazissis, G. A.; Karatzikos, S.; Serra, M.; Otsuka, T.; Ring, P.

2009-01-01

We investigate the role of the pion in covariant density functional theory. Starting from conventional relativistic mean field (RMF) theory with a nonlinear coupling of the σ meson and without exchange terms we add pions with a pseudovector coupling to the nucleons in relativistic Hartree-Fock approximation. In order to take into account the change of the pion field in the nuclear medium the effective coupling constant of the pion is treated as a free parameter. It is found that the inclusion of the pion to this sort of density functionals does not destroy the overall description of the bulk properties by RMF. On the other hand, the noncentral contribution of the pion (tensor coupling) does have effects on single particle energies and on binding energies of certain nuclei.

Asymptotic properties of spherically symmetric, regular and static solutions to Yang-Mills equations

International Nuclear Information System (INIS)

Cronstrom, C.

1987-01-01

In this paper the author discusses the asymptotic properties of solutions to Yang-Mills equations with the gauge group SU(2), for spherically symmetric, regular and static potentials. It is known, that the pure Yang-Mills equations cannot have nontrivial regular solutions which vanish rapidly at space infinity (socalled finite energy solutions). So, if regular solutions exist, they must have non-trivial asymptotic properties. However, if the asymptotic behaviour of the solutions is non-trivial, then the fact must be explicitly taken into account in constructing the proper action (and energy) for the theory. The elucidation of the appropriate surface correction to the Yang-Mills action (and hence the energy-momentum tensor density) is one of the main motivations behind the present study. In this paper the author restricts to the asymptotic behaviour of the static solutions. It is shown that this asymptotic behaviour is such that surface corrections (at space-infinity) are needed in order to obtain a well-defined (classical) theory. This is of relevance in formulating a quantum Yang-Mills theory

Black/white hole radiation from dispersive theories

International Nuclear Information System (INIS)

Macher, Jean; Parentani, Renaud

2009-01-01

We study the fluxes emitted by black holes when using dispersive field theories. We work with stationary one-dimensional backgrounds which are asymptotically flat on both sides of the horizon. The asymptotic fluxes are governed by a 3x3 Bogoliubov transformation. The fluxes emitted by the corresponding white holes are regular and governed by the inverse transformation. We numerically compute the spectral properties of these fluxes for both sub- and superluminal quartic dispersion. The leading deviations with respect to the dispersionless flux are computed and shown to be governed by a critical frequency above which there is no radiation. Unlike the UV scale governing dispersion, its value critically depends on the asymptotic properties of the background. We also study the flux outside the robust regime. In particular we show that its low-frequency part remains almost thermal but with a temperature which significantly differs from the standard one. Applications to four-dimensional black holes and Bose-Einstein condensates are in preparation.

Static analysis: from theory to practice; Static analysis of large-scale embedded code, generation of abstract domains; Analyse statique: de la theorie a la pratique; analyse statique de code embarque de grande taille, generation de domaines abstraits

Energy Technology Data Exchange (ETDEWEB)

Monniaux, D.

2009-06-15

Software operating critical systems (aircraft, nuclear power plants) should not fail - whereas most computerised systems of daily life (personal computer, ticket vending machines, cell phone) fail from time to time. This is not a simple engineering problem: it is known, since the works of Turing and Cook, that proving that programs work correctly is intrinsically hard. In order to solve this problem, one needs methods that are, at the same time, efficient (moderate costs in time and memory), safe (all possible failures should be found), and precise (few warnings about nonexistent failures). In order to reach a satisfactory compromise between these goals, one can research fields as diverse as formal logic, numerical analysis or 'classical' algorithmics. From 2002 to 2007 I participated in the development of the Astree static analyser. This suggested to me a number of side projects, both theoretical and practical (use of formal proof techniques, analysis of numerical filters...). More recently, I became interested in modular analysis of numerical property and in the applications to program analysis of constraint solving techniques (semi-definite programming, SAT and SAT modulo theory). (author)

A no-hair theorem for stars in Horndeski theories

Energy Technology Data Exchange (ETDEWEB)

Lehébel, A.; Babichev, E.; Charmousis, C., E-mail: antoine.lehebel@th.u-psud.fr, E-mail: eugeny.babichev@th.u-psud.fr, E-mail: christos.charmousis@th.u-psud.fr [Laboratoire de Physique Théorique, CNRS, Univ. Paris-Sud, Université Paris-Saclay, 91405 Orsay (France)

2017-07-01

We consider a generic scalar-tensor theory involving a shift-symmetric scalar field and minimally coupled matter fields. We prove that the Noether current associated with shift-symmetry vanishes in regular, spherically symmetric and static spacetimes. We use this fact to prove the absence of scalar hair for spherically symmetric and static stars in Horndeski and beyond theories. We carefully detail the validity of this no-hair theorem.

Extension of the multiconfiguration Hartree-Fock program for continuum functions

International Nuclear Information System (INIS)

Fischer, C.F.; Saha, H.P.

1984-01-01

The wave function of an outer electron coupled to a core, possibly with correlation included in the core, is similar to a multiconfiguration Hartree-Fock (MCHF) wavefunction, except that the radial function of the electron is a continuum function, and different numerical procedures are required for determining it. Only a single continuum function is allowed, and the orbitals defining the wave function of the core and bound channels are assumed to be fixed. The coefficients in the expansion of the wave function of the core are also fixed and are the result of a bound state calculation for the core. Under these assumptions, the equation for the radial wave function of the electron is solved iteratively. The asymptotic phase shift is evaluated. In order to test the accuracy of the procedure, calculations were performed for the scattering of electrons by neutral hydrogen. Some results of a photo-ionization calculation are compared, and for an electron transition in nitrogen

The primary extinction and static Debye-Waller factor in the characterization of textured nickel by X-ray diffraction

International Nuclear Information System (INIS)

Kryshtab, T.; Palacios G, J.; Cadena A, A.; Kryvko, A.

2015-01-01

The texture analysis using X-ray diffraction (XRD) implies measurement of pole figures (Pf) from the diffracted intensities considering the model of kinematical dispersion. The extinction phenomenon results in a decrease of diffracted intensity and that in turn in a decrease of pole densities (Pds). The phenomenon appears in the kinematical theory of XRD as the primary extinction and the secondary extinction to characterize the loss of intensity of kinematical dispersion. In turn, the static Debye-Waller factor is an integral characteristic of defects in crystals that is introduced in the kinematical theory of XRD and also is used in dynamical theory of XRD. In this work the correlation between the primary extinction coefficient and the static Debye-Waller factor in the case of textured nickel was determined. The value of static Debye-Waller factor was determined from the value of the calculated primary extinction coefficient. For the evaluation there were used Pds in the maxima of Pf obtained for 111 and 200 reflections with Mo Kα radiation, and the Pds in the maxima of Pf obtained for the first and second orders of these reflections with Cu Kα and Co Kα radiations. There were calculated the dislocation densities in grains using values of static Debye-Waller factor and the extinction coefficients. The dislocation densities calculated from these two characteristics are practically equal. (Author)

Implementation of static generalized perturbation theory for LWR design applications

International Nuclear Information System (INIS)

Byron, R.F.; White, J.R.

1987-01-01

A generalized perturbation theory (GPT) formulation is developed for application to light water reactor (LWR) design. The extensions made to standard generalized perturbation theory are the treatment of thermal-hydraulic and fission product poisoning feedbacks, and criticality reset. This formulation has been implemented into a standard LWR design code. The method is verified by comparing direct calculations with GPT calculations. Data are presented showing that feedback effects need to be considered when using GPT for LWR problems. Some specific potential applications of this theory to the field of LWR design are discussed

Active design method for the static characteristics of a piezoelectric six-axis force/torque sensor.

Science.gov (United States)

Liu, Jun; Li, Min; Qin, Lan; Liu, Jingcheng

2014-01-02

To address the bottleneck issues of an elastic-style six-axis force/torque sensor (six-axis force sensor), this work proposes a no-elastic piezoelectric six-axis force sensor. The operating principle of the piezoelectric six-axis force sensor is analyzed, and a structural model is constructed. The static-active design theory of the piezoelectric six-axis force sensor is established, including a static analytical/mathematical model and numerical simulation model (finite element model). A piezoelectric six-axis force sensor experimental prototype is developed according to the analytical mathematical model and numerical simulation model, and selected static characteristic parameters (including sensitivity, isotropic degree and cross-coupling) are tested using this model with three approaches. The measured results are in agreement with the analytical results from the static-active design method. Therefore, this study has successfully established a foundation for further research into the piezoelectric multi-axis force sensor and an overall design approach based on static characteristics.

Analytic formulae for the Hartree-Fock order parameter at arbitrary p/q filling factors for the 2DEG in a magnetic field

International Nuclear Information System (INIS)

Cabo Monte Oca, A. de.

1994-07-01

Analytic expressions for order parameters are given for the previously introduced general class of Hartree Fock states at arbitrary filling factors ν=p/q for odd q values. The order parameters are expressed as sums of magnetic translations eigenvalues over the filled single electron states. Simple summation formulae for the band spectra in terms of the same eigenvalues are also presented. The energy per particle at ν=1/3 is calculated for various states differing in the way of filling of the 1/3 of the orbitals. The calculated energies are not competing with the usual CDW results. However the high degree of electron overlapping allows for the next corrections to modify this situation. The discussion suggests these Hartree-Fock Slater determinants as interesting alternatives for the Tao-Thouless parent states which may correct their anomalous symmetry and correlation functions properties. (author). 28 refs

Static third-harmonic lines in widely variable fiber continuum generation

Science.gov (United States)

Tu, Haohua; Zhao, Youbo; Liu, Yuan; Boppart, Stephen A.

2014-01-01

An intriguing phenomenon of third-harmonic generation under fiber continuum generation is the emission of an anharmonic signal. One popular interpretation of this effect has developed into a general theory of fiber third-harmonic generation. Here we produce "static" third-harmonic lines dictated fully by fiber properties independent of pump parameters, in contrast to the signals of all known phase-matched nonlinear optical processes that vary dynamically with these parameters. We argue that the anharmonic signal is an illusion of the continuum generation, that it is in fact harmonic, and that this theory should be reevaluated.

Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag2/graphene

International Nuclear Information System (INIS)

Lara-Castells, María Pilar de; Mitrushchenkov, Alexander O.; Stoll, Hermann

2015-01-01

A combined density functional (DFT) and incremental post-Hartree-Fock (post-HF) approach, proven earlier to calculate He-surface potential energy surfaces [de Lara-Castells et al., J. Chem. Phys. 141, 151102 (2014)], is applied to describe the van der Waals dominated Ag 2 /graphene interaction. It extends the dispersionless density functional theory developed by Pernal et al. [Phys. Rev. Lett. 103, 263201 (2009)] by including periodic boundary conditions while the dispersion is parametrized via the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)]. Starting with the elementary cluster unit of the target surface (benzene), continuing through the realistic cluster model (coronene), and ending with the periodic model of the extended system, modern ab initio methodologies for intermolecular interactions as well as state-of-the-art van der Waals-corrected density functional-based approaches are put together both to assess the accuracy of the composite scheme and to better characterize the Ag 2 /graphene interaction. The present work illustrates how the combination of DFT and post-HF perspectives may be efficient to design simple and reliable ab initio-based schemes in extended systems for surface science applications

Active Design Method for the Static Characteristics of a Piezoelectric Six-Axis Force/Torque Sensor

OpenAIRE

Liu, Jun; Li, Min; Qin, Lan; Liu, Jingcheng

2014-01-01

To address the bottleneck issues of an elastic-style six-axis force/torque sensor (six-axis force sensor), this work proposes a no-elastic piezoelectric six-axis force sensor. The operating principle of the piezoelectric six-axis force sensor is analyzed, and a structural model is constructed. The static-active design theory of the piezoelectric six-axis force sensor is established, including a static analytical/mathematical model and numerical simulation model (finite element model). A piezo...

Measuring Cognitive Load in Test Items: Static Graphics versus Animated Graphics

Science.gov (United States)

Dindar, M.; Kabakçi Yurdakul, I.; Inan Dönmez, F.

2015-01-01

The majority of multimedia learning studies focus on the use of graphics in learning process but very few of them examine the role of graphics in testing students' knowledge. This study investigates the use of static graphics versus animated graphics in a computer-based English achievement test from a cognitive load theory perspective. Three…

Natural excitation orbitals from linear response theories : Time-dependent density functional theory, time-dependent Hartree-Fock, and time-dependent natural orbital functional theory

NARCIS (Netherlands)

Van Meer, R.; Gritsenko, O. V.; Baerends, E. J.

2017-01-01

Straightforward interpretation of excitations is possible if they can be described as simple single orbital-to-orbital (or double, etc.) transitions. In linear response time-dependent density functional theory (LR-TDDFT), the (ground state) Kohn-Sham orbitals prove to be such an orbital basis. In

Carbon X-ray absorption spectra of fluoroethenes and acetone: a study at the coupled cluster, density functional, and static-exchange levels of theory.

Science.gov (United States)

Fransson, Thomas; Coriani, Sonia; Christiansen, Ove; Norman, Patrick

2013-03-28

Near carbon K-edge X-ray absorption fine structure spectra of a series of fluorine-substituted ethenes and acetone have been studied using coupled cluster and density functional theory (DFT) polarization propagator methods, as well as the static-exchange (STEX) approach. With the complex polarization propagator (CPP) implemented in coupled cluster theory, relaxation effects following the excitation of core electrons are accounted for in terms of electron correlation, enabling a systematic convergence of these effects with respect to electron excitations in the cluster operator. Coupled cluster results have been used as benchmarks for the assessment of propagator methods in DFT as well as the state-specific static-exchange approach. Calculations on ethene and 1,1-difluoroethene illustrate the possibility of using nonrelativistic coupled cluster singles and doubles (CCSD) with additional effects of electron correlation and relativity added as scalar shifts in energetics. It has been demonstrated that CPP spectra obtained with coupled cluster singles and approximate doubles (CC2), CCSD, and DFT (with a Coulomb attenuated exchange-correlation functional) yield excellent predictions of chemical shifts for vinylfluoride, 1,1-difluoroethene, trifluoroethene, as well as good spectral features for acetone in the case of CCSD and DFT. Following this, CPP-DFT is considered to be a viable option for the calculation of X-ray absorption spectra of larger π-conjugated systems, and CC2 is deemed applicable for chemical shifts but not for studies of fine structure features. The CCSD method as well as the more approximate CC2 method are shown to yield spectral features relating to π∗-resonances in good agreement with experiment, not only for the aforementioned molecules but also for ethene, cis-1,2-difluoroethene, and tetrafluoroethene. The STEX approach is shown to underestimate π∗-peak separations due to spectral compressions, a characteristic which is inherent to this

Orbital stability of standing waves of a class of fractional Schrödinger equations with Hartree-type nonlinearity

KAUST Repository

Cho, Yonggeun

2016-05-04

This paper is devoted to the mathematical analysis of a class of nonlinear fractional Schrödinger equations with a general Hartree-type integrand. We show the well-posedness of the associated Cauchy problem and prove the existence and stability of standing waves under suitable assumptions on the nonlinearity. Our proofs rely on a contraction argument in mixed functional spaces and the concentration-compactness method. © 2015 World Scientific Publishing Company